Revision History


Version 8.005 November/13/2017

[Bug Fix] [Specification Change]

Version 8.004 November/4/2017

[New Feature] [Bug Fix] [Specification Change]

Version 8.001 October/2/2017

[New Feature] [Specification Change]
  • moved Zoom, Atom and Bond sliders to popup of the toolbar for view.
  • removed Plain/Normal radio button.
  • moved annotation selection to the toolbar for view.
  • changed location of part of main menus.
  • added shotcut key for view point selection (Ctrl+1, 2, 3).
  • changed to show "done." after zip file is extracted on Remote Job Submission window.
  • changed part of script generated for PBS remote job.
  • changed the time to show hints (baloon help) to 60 seconds.
  • changed maximum number of backup working directory for MD and Solid solvers
  • changed to save degree of parallelization setting for MD and Solid solvers
  • changed to reset point of view after building on [MD]-[Solvate/Build Cell].
  • changed not to show verbose message on [MD]-[Insert Molecules].
  • changed to delete intermediate files before overwriting them for analysis of MD results.
  • moved constrains to Basic tab and modved refcoord-scaling to Advance tab on Gromacs Keywords Setup window.
  • enabled to select whether to use local data or remote data from which running extending simulation for Gromacs remote job.
  • changed layouts of Gromacs ER method window.
  • enabled to set number of threads for Gromacs BAR mehod on BAR method window.
  • changed to rescale velocity and cell size after job instead from before job for Gromacs.
  • changed to select local path to save data every time after getting data of remote job for Gromacs ER/BAR method.
  • changed to use PPPM and shake for hydrogens as default on LAMMPS Keywords Setup.
  • changed to stop post procedure when failing to run LAMMPS.
  • moved SHAKE setting to Basic tab on LAMMPS Keywords Setup window.
  • modified bat file for LAMMPS.
  • changed not to check MPI is installed on local for LAMMPS and Quantum ESPRESSO remote job.
  • changed to show keyword names as it is and to show the meanings on hints on Quantum ESPRESSO Keywords Setup window.
  • modified bat file for Quantum ESPRESSO.
  • removed pseudo_dir keyword from input file and changed to search pseudo potential files from ESPRESSO_PSEUDO environmet variable for Quantum ESPRESSO.
  • changed not to use MPI for Quantum ESPRESSO epsilon.x run.
  • changed layouts of Quantum ESPRESSO result window.
  • enabled to input keywrord directly in pulldown menus on Quantum ESPRESSO Keywords Setup.
  • enabled to select cp.x for SCF calculation on Quantumm ESPRESSO Keywords Setup.
  • enabled to shift x-axis to Fermi energy on Quantum ESPRESSO partial DOS window.
  • increased number of digits of partial DOS plot file (xvg) for Quantum ESPRESSO.
  • changed to make working folder for DC-DFTB remote job submission.

Version 7.031 October/2/2017

[New Feature]
  • added items for MD on DC-DFTB Keywords Setup window.
  • enabled to specify the directory for SK files on DC-DFTB Keywords Setup window.
  • added Edit dco File menu for DC-DFTB.
  • added Edit dat File menu for DC-DFTB.
  • added Import Trajectory menu for DC-DFTB.
  • added Energy Plot menu for DC-DFTB.
[Specification Change]
  • changed to make working folder for DC-DFTB remote job submission.
[Bug Fix]
  • fixed the bug that values of Coulomb Type and Cutoff Scheme are not saved on Gromacs Keywords Setup.
  • fixed the bug that failes to read gro file without last empty line.

Version 7.028 September/4/2017

[Bug Fix]
  • fixed the bug that unable to make data file with OPLS+GAFF for LAMMPS.
  • fixed the bug that error occurs for auto generation of covalent bonds when the cell has a edge less than 4 Angstrom.
  • fixed the bug that Create group fails on LAMMPS result analysis window.
  • fixed the bug that settings fo Phonon dispersion are not saved on Quantum ESPRESSO Keywords Setup (after V7.025).
[Specification Change]
  • changed not to delete temp folder after quitting Winmostar.
  • changed to remove trj file before GAMESS run.
  • changed to generate gro file when running LAMMPS so that the whole system is a same molecule for units=metal.
  • enabled to use $np variable as parallelization degree for LAMMPS Remote Job Submission.

Version 7.026 August/20/2017

[New Feature]
  • added Student license.
[Bug Fix]
  • fixed the bug that changing the keywords on Output tab would not affect the input script in some cases in LAMMPS Keywords Setup.
  • fixed the bug that aspect ratio is inaccurate for some cases.
[Specification Change]
  • added splitter between list and graph for IR and UVVis display.
  • deleted an unnecessary warning message which appears when "MD | Insert Molecules" was called.
  • moved DC-DFTB to add-ons menu bar
  • moved Fragment ER to add-ons menu bar
  • moved CONFLEX to add-ons menu bar

Version 7.025 August/7/2017

[New Feature]
  • enabled to run OpenMPI build Gromacs on Remote Job Submission.
  • enabled to draw NAMD energy change graph of NAMD on Fragment ER window.
  • eanbled to see log file on remote server (tail g) for Quantum ESPRESO Remote Job Submission.
  • eanbled to edit remote job script for Quantum ESPRESO Remote Job Submission.
  • added a menu to launch cygwin console window.
  • added Gromacs tutorial (Protein)
  • added Gromacs tutorial (Interfacial Tension)
  • added Gromacs tutorial (Dielectric Viscosity)
  • added Gromacs tutorial (Vapor Pressure�ESurface Tension)
  • added LAMMPS tutorial (Melting Point)
  • added Quantum ESPRESSO tutorial (ESM)
  • added Quantum ESPRESSO tutorial (Phonon)
  • added Quantum ESPRESSO tutorial (Dielectric Function)
  • added Quantum ESPRESSO tutorial (Fermi Surface)
  • added Quantum ESPRESSO tutorial (Spin Polarized)
[Bug Fix]
  • fixed the bug that manually inputted keywords are cleared when SHAKE is disabled for methane-like molecular on LAMMPS Keywords Setup.
  • fixed the bug that Quantum ESPRESSO pseudo potential folder is not set correctly when one of the folders in layers of the folder begins with a numeric character .
  • fixed the bug that a part of setting remains when canceling Quantum ESPRESSO Keywords Setup.
  • fixed the bug that an error occurs if changing atom coordinates while OpenMX animation.
  • fixed the bug that an error occurs if running Quantum ESPRESSO from pre-existing pwin without launching Quantum ESPRESSO Keywords Setup window.
[Specification Change]
  • added a tool to convert from Gromacs input to MODYLAS input in Winmostar package.
  • modified and changed free engyer calculation summary, graph, and CSV output on Fragment ER window.
  • changed not to set density for adding water on Fragmet ER window.
  • changed to update the atom list for Quantum ESPRESSO animaion less than 3000 atoms.
  • added MD.Type=RFC5 on OpenMX Keywords Setup.
  • changed to show error message for Rescale [info-c] test of Remote Job Submission.
  • changed time showing hints to 10 seconds.

Version 7.022 July/7/2017

[New Feature]
  • added units in the graph and statistical report (Calc Ave) in LAMMPS Energy Plot.
  • added Reset button to Quantum ESPRESSO Keywords Setup.
[Bug Fix]
  • fixed the bug that some intermediate files would be unnecessarily locked by Winmostar.
  • fixed the bug that fails to asign Dreiding forcefield for LAMMPS.
  • fixed the bug that the specified file would not be loaded when a pwin or data file was selected.
  • fixed the bug that the specified file would be locked in Quantum ESPRESSO Animation (pwout).

Version 7.021 July/4/2017

[New Feature]
  • added [File]-[Append] menu.
  • added [Edit]-[Sort By Molecule Species] menu.
  • added ballon help on MOPAC Keywords Setup.
  • added IRC keywords in GAMESS Keywords Setup.
  • added HSSEND keywords in GAMESS Keywords Setup.
  • changed to import charges in top file on Gromacs Keywords Setup.
  • enabled to estimate size of genetated trr file on Gromacs Keywords Setup.
  • enabled to output CSV and copy result for Hildebrand solubility parameter and Chi/DPD parameter of Gromacs.
  • enabled to generate bonds dynamically for LAMMPS animation (DynBond button).
  • increased supported job schedulers for MODYLAS.
  • added out [MD]-[MODYLAS]-[Edit .out File] menu.
  • added [MD]-[Fragment ER] menu.
  • enabled to show logarithmic graph on MD MSD window.
  • enabled to specify file with drag & drop on Gromacs Energy Plot.
  • enabled to use restriction of distance, angle, and dihedral in specified atoms.
  • enabled to specify data range for Calc Ave on Gromacs Energy Plot window.
  • enabled to calculate partial density of states for Quantum ESPRESSO.
  • added Gromacs tutorial(Solubility/��/DPD parameter).
  • added LAMMPS tutorial(Polymer modeling).
  • added LAMMPS tutorial(Elongation).
  • added LAMMPS tutorial(DPD).
  • added Amber tutorial(Basic).
  • added Quantum ESPRESSO tutorial(Relaxation).
  • added Quantum ESPRESSO tutorial(First Principle MD).
  • added Quantum ESPRESSO tutorial(Work function).
  • enabled to use go/back buttons of multifunctional mouse.
[Bug Fix]
  • fixed the bug that atom coordinates are not updated after adding hydrogen using OpenBabel.
  • fixed the bug that [Edit]-[Partially Edit]-[Partial Clean] sometimes makes molecule distorted.
  • fixed the bug that [Edit]-[Exchange Indices] sometimes results wrong Z-Matrix.
  • fixed the error with ghost atoms in GAMES input file.
  • fixed the bug that specified atom is not seelcted for bond/angle calculator.
  • fixed the bug that gro button moves while resizing animation window.
  • fixed the bug that residue numbers and residue names are misaligned for reading Amber coordinate file.
  • fixed the bug that files are locked while some procedures.
[Specification Change]
  • changed to add extension automatically to the saved file even if the file name has ".".
  • changed the message for confirmation of overwriting when saving file.
  • changed to keep all cell information for adding hydrogen using OpenBabel.
  • accelerated bond generation.
  • arranged MOPAC Keywords Setup window layouts.
  • changed warning message of Solvate/Build Cell.
  • changed to set atom name from atom species name when saving gro file.
  • changed shell script for Gromacs run.
  • splitted Gromacs Solubility/Chi/DPD Parameter into Hildebrand Solubility Parameter and Chi/DPD Parameter.
  • changed to check input items before closing LAMMPS Keywords Setup window.
  • added Restrain tab for LAMMPS Keywords Setup, and moved Distance Restraint and Position Restraint to the tab and Pull to Non-Equilibrium(1) tab.
  • changed to set molecule names as MOLXX, where XX is molecule species number, from UNK for gro file before LAMMPS run.
  • added molecular number suffix to atom types generated by LAMMPS Exception.
  • enabled to use Improper for assigning LAMMPS Dreiding forcefield.
  • changed to remove unnecessary parameter line from LAMMPS data file.
  • changes to use bond_types, angle_types, dihedral_types, and improper_types for assigning LAMMPS Dreiding forcefield.
  • changed to get work directory for Amber leap from saved crd file name instead of the file opend.
  • changed default value as zero for LJ parameter of Exception atoms in MD Keywords Setup ForceField setting.
  • changed to switch to logarithmic display for absolute value in Calc Ave for LAMMPS, Quantum ESPRESSO, MODYLAS Energy Plot.
  • ararnged OpenMX Keywords Setup layouts.

Version 7.020 June/1/2017

[Bug Fix]
  • fixed the bug that Amber energy, pwin or QE animation files would be locked.
  • fixed the bug that the graph of the energy term containing '#' would not appear on the Gromacs Energy Plot window.
  • fixed the bug related to the number of threads requested for LAMMPS.
  • fixed the bug that fails to save a OpenMX mxin file just after open the file.
[Specification Change]
  • enbaled to save PDB file which has more than 100,000 atoms and/or 10,000 residues.
  • changed to make a backup of a log file for OpenMX.
  • changed not to show a confirmation dialog on the remote job submission when the main model has no change.
  • supported the job schedulers other than PBS for OpenMX.

Version 7.019 May/9/2017

[New Feature]
  • enabled to use Rescale for Remote Job Submission.
  • added DC-DFTB interface.
  • enabled to constrain intramolecular coordinates for Gromacs.
  • added a molecular modeling tutorial of metal complexes.
  • added a tutorial of structual optimization using DC-DFTB.
[Bug Fix]
  • fixed the bug that Remote Job Subimission window is fixed foreground after Test[sftp].
  • revised the link to the PIO web site.
[Specification Change]
  • enabled to change IR/Raman frequency vector's thickness along with bond thickness.
  • changed to check and select a molecule at the same time in the Exception window of the Force Field setting window.
  • changed to add suffixes specifying the molecular species to the atom types when Dreiding is selected for MD.

Version 7.017 April/20/2017

[New Feature]
  • changed to set "pop=full,gfprint" after Link1 when Link1 exists for GAMESS EasySetup.
  • Added a button to save mddef file in MODYLAS keywords setup.
[Bug Fix]
  • fixed the bug that the atom list is not updated sometimes after editing the molecule.
  • fixed the bug that fails to regenerate Z-Matrix sometimes when the first atom is deleted.
  • fixed the bug that fails to read Z-Matrix of GAMESS input file occasionally.
  • fixed the bug that the file extension becomes MOSF for "Save As" menu after reading GAMESS (*gms) input file.
  • fixed the bug that error occurs when energy is 0eV for reading Gaussian TDDFT output file.
  • fixed a bug about the layout of UI parts on the windows to issue cygwin commands.
  • fixed a but that Restore Working Directory does not work on MODYLAS keyword setup.
  • fixed a bug that the viewpoint is not reset when crystal builder is re-opened.
[Specification Change]
  • changed not to delete the copied input file in GAMESS install folder when the original input file is in the folder.
  • changed the unit of GAMESS IR intensity to (Debye/amu-Angstrom)^2.
  • changed to pop the Remote Job Submission window to front after sftp.
  • changed not to show an unnecessary dialog when submitting a job using SLURM or llsubmit.
  • enabled to set the directory to store pseudo potential files for Quantum ESPRESSO.

Version 7.016 April/6/2017

[New Feature]
  • enabled to apply [Edit]-[Change Density] by atom.
  • enabled to use NEC HPC OnLine for Remote Job Submission.
  • enabled to make and read SMASH input file.
  • enabled to drag and drop a mol2 file in [MD]-[Solvate/Build Cell].
  • enabled to drag and drop a file in [MD]-[Interface Builder].
  • enabled to use an output file for Quantum ESPRESSO in [MD]-[Bond/Angle Calculator].
  • added Presets in Gromacs Keyword Setup.
  • added dielectric constant, viscosity and density profile calculation for Gromacs.
  • enabled to show the total simulation time in Gromacs Keyword Setup.
  • added the functions to rescale density and/or temperature for Gromacs.
  • enabled to use SHAKE for water molecules for LAMMPS.
  • enabled to output the extended Hamiltonian for LAMMPS.
  • enabled to use the [tail g] button in Remote Job Submittion for LAMMPS.
  • added MODYLAS interface (beta version).
  • added OpenMX interface (beta version).
  • enabled to compute IR/raman spectra, phonon dispersion, and dielectric function for Quantum ESPRESSO. (official release)
  • enabled to show the accumulated DOS for Quantum ESPRESSO.
  • enabled to visualize the Fermi surface for Quantum ESPRESSO.
  • enabled to set keywords for spin polarized calculation for Quantum ESPRESSO.
  • enabled to show the labels for special high-symmetry points in [Solid]-[Quantum ESPRESSO]-[Band Structure].
  • added the function to diagnose cygwin_wm.
  • added tutorials for dielectric constant, viscosity, fermi surface and spin polarized cauculations.
[Bug Fix]
  • fixed the bug that the atom list on the main window would not be updated when called [Edit]-[Change Density].
  • fixed the bug that one cannot save in the PDB format after loading a PDB file and added atoms.
  • fixed the bug in some open dialogs that one can not show files (*.*).
  • fixed the bug that the .data file loader for LAMMPS would not complete its process in a limited case.
  • fixed the bug that a simulation cell would not appear in Winmostar 3D viewer for Quantum ESPRESSO.
[Specification Change]
  • changed to reset the position of camera when selecting [File]-[New].
  • changed to close the Animation window when selecting [File]-[New] or [File]-[Open].
  • changed to detect H2 (hydrogen) molecules when automatically generating chemical bonds.s
  • changed to show log files on the fly in [Edit]-[Add hydrogens]-[pdb2gmx] and [MD]-[Generate Ions].
  • changed to take into account Chain records in PDB files in [Edit]-[Add hydrogens]-[pdb2gmx] and [MD]-[Generate Ions].
  • enabled to show MO for any basis set if the basis set is assigned for all atoms.
  • changed to specify the number of sites for water in [MD]-[Solvate/Build Cell].
  • changed to show the number of molecules inserted in [MD]-[Generate Ions].
  • rearranged the Interface Builder window.
  • changed to output the atomic number in the second column of top file.
  • rearranged the Gromacs Keywords Setup window.
  • changed to select [Set # of grids for fourer space] by default.
  • added the following keywords in Gromacs Keywords Setup window. comm-mode, nstcomm, gen-seed, fourier-spacing, pcoupletype, nh-chain-length, nsttcouple, nstpcouple, vdc-modifier, coulomb-modifier, rcoulomb-switch and gen-temp.
  • changed to terminate a shell script just after mdrun of Gromacs abnormally exits.
  • rearranged the Apply button in LAMMPS Keywords Setup window.
  • added the following keywords in LAMMPS Keywords Setup window. tchain, pchain, shake-tol and dump xyz.
  • changed the default value for the maximum number of iterations for SHAKE to 1000 for LAMMPS.
  • added some energy terms to be shown in LAMMPS.
  • changed not to use mpirun to convert a .restart file to a .data file using LAMMPS.
  • changed the shell script for remote LAMMPS jobs to improve robustness.
  • changed to ask regeneration of a data file when an unmodified data file is opened on the main window.
  • enabled to load a .data file with any types of intramolecular potential functions.
  • Rearranged the Quantum ESPRESSO Keywords Setup window.
  • added the "noinv" keyword in the Quantum ESPRESSO Keywords Setup window.
  • changed to disable the setting for "Automatically convert to primitive cell" when extending a simulation.
  • enabled to change the range of the DOS plot for Quantum ESPRESSO.
  • changed to write the cell parameter using the previous data when extending a simulation.
  • changed the location of intermediate files of ph.x to the working directory.
  • enabled to enter the labels for special high-symmetry points in [Solid]-[Quantum ESPRESSO]-[Phonon Band Structure].
  • changed to connect phonon band structures when two continuous k-points give the same structures.
  • changed to fix the preset after changing the individual keywords in Quantum ESPRESSO Keywords Setup.

Version 7.014 March/1/2017

[Bug Fix]
  • fixed the bug that output file is not generated in Firefly run.
  • fixed the bug that 3D view of ESP2/Surface is not colored for Gaussian.

Version 7.013 March/1/2017

[New Feature]
  • enabled to set absolute position restraints on LAMMPS Keywords Setup even for energy minimization.
  • tuned performance of LAMMPS data generator.
[Bug Fix]
  • fixed the bug that fails to read SDF file without $$$$ in the end.
  • fixed the bug that the graphene MOL2 file saved has wrong atom types and bond types.
  • fixed the bug that the molecule moves to wrong position on 3D animation and vector view for QM vibration calculation.
  • fixed the bug that some necessary files are not properly copied for Gromacs BAR calculation.
  • fixed the bug that the LAMMPS script file for pulling or position restraints contains unnecessary line breaks.
  • fixed the bug that input files are not generated when the system contains water molecules and Dreiding is selected for LAMMPS.
  • fixed the bug that the .data file for extending jobs contains unnecessary "Improper Coeffs" records when several versions of LAMMPS are called.
  • fixed the bug that dihedral parameters of GAFF or OPLS are not properly set for LAMMPS.
[Specification Change]
  • enaled to read PDB file with atoms which have names like PA, PB, or PG and do not have element symbols.
  • changed to consider periodic boundary condition for bond regeneration.
  • changed to show progress while Firefly runs.
  • changed to update the atom lists after the Animation form closed.

Version 7.011 February/6/2017

[New Feature]
  • added tutorials for interfacial tension, melting point, phonon and dielectric function calculations.
[Bug Fix]
  • fixed the bug that symmetric operations in CIF file cannot be read when it is written in upper case.
  • fixed the bug that some NWChem output files are not readable.
  • fixed the bug that only one NMR peak appears for NWChem.
  • fixed the bug that the movecs file is not moved when a file prefix is specified in START directive for NWChem.
  • fixed the bug that the potential files selected for LAMMPS is not copied into the working directory.
  • fixed the bug that angle potentials for Dreiding are not correctly set only in Winmostar V.7.010 .
  • fixed the bug that the number of repeat is not updated in Crystal Builder.
[Specification Change]
  • enabled to use GAMESS 2016 version.

Version 7.010 February/1/2017

[New Feature]
  • enabled to change valus of "Zoom", "Atom" and "Bond" parameters with edit boxes on top-right of the main window
  • added [File]-[Reload] menu
  • enabled to pack system into the cell by moving atoms at [Edit]-[Pack into PBC Cell]
  • enabled to calculate torsion angles at [MD]-[Bond/Angle Calculator]
  • added the settings for the Dreiding force field on Gromacs Keywords Setup
  • enabled to automatically assign charges for LAMMPS
  • added the settings for the GAFF and OPLS-AA/L force fields on LAMMPS Keywords Setup
  • enabled to set exceptions for force field assign on LAMMPS Keywords Setup
  • enabled to set absolute position restraints on LAMMPS Keywords Setup
  • enabled to select water models on LAMMPS Keywords Setup
  • tuned performance of LAMMPS data reader
[Bug Fix]
  • fixed the bug that optimization flags are not shown in comboboxes when selecting an atom
  • fixed the bug that atom names written in PDB are recognized incorrectly in some cases
  • fixed the bug that optimization flags of added atoms are not set after [Partially Replicate]
  • fixed the bug that atom lists are no updated after [Build Ring]
  • fixed the bug that the atom list is not updated for [Edit]-[Pack into PBC Cell]
  • fixed the bug that "Bonding Factor" is reset when restarting Winmostar
  • fixed the bug that some keywords on ".in File (4)" and ".in File (5)" tabs do not affect the text box in LAMMPS Keywords Setup
  • fixed the bug that the number of cores requested by LAMMPS on WInmostar Job Manager is always one even when MPI is used
  • fixed the bug that upper cases and lower cases of monomer(.wmo) filename are not distinguished on Polymer Builder
  • rearranged the post-processing window for Quantum ESPRESSO
  • fixed the bug that two letter elements like Zn become dummy atoms after Point Group sAnalysys
[Specification Change]
  • changed to show "Angle" value down to 3 decimal places, and fixed the numbers of digits for other values
  • arranged OpenSCAD Setting
  • changed to use MinGW build NWChem from cygwin build one
  • changed to set bond orders from the bond length when reading LAMMPS data file
  • changed the default value of charge on LAMMPS Keywords Setup from "Use user-defined charges" to "Assign charges"
  • changed to allow five column data for Pair Styles record in LAMMPS data reader
  • changed to allow charmm angle style in LAMMPS data reader
  • changed to obtain atom IDs from the first column of Atoms record in LAMMPS data reader
  • changed the default value of force field on LAMMPS Keywords Setup from "Dreiding" to "GAFF"
  • changed not to issue the command for SHAKE when "units" is not set to "real"
  • changed to allow Kpoints=Automatic when calc=bands on Quantum ESPRESSO Keywords Setup
  • enabled to read the units of ATOMIC_POSITIONS and CELL_PARAMETERS with parentheses or without any brackets in Quantum ESPRESSO pwin reader
  • changed to show point charges after executing [MD]-[Assign Charges]-[By Acpype]
  • changed to show a warning message when any charges are not defined and [MD]-[Polymer]-[Register Monomer] is called
  • eanbled to stop calculation when checking "Pause" on Job Manager

Version 7.009 January/10/2017

[New Feature]
  • enabled to show the structure generated by symmetry operation when reading a cif file in the main window.
  • enabled to export CHARMM coordinate file. ([File]-[Export]-[CHARMM crd File])
  • enabled to select partially with atom list.
  • enabled to pack molecules out of the cell into the cell. ([Edit]-[Pack into PBC Cell])
  • enabled to change density of the system. ([Edit]-[Change Density])
  • enabled to assign point charge using acpype. ([MD]-[Assign Charges]-[by Acpype])
  • added [View]-[Reset] menu.
  • enabled to change scale for OpenSCAD.
  • enabled to set charge and multiplicity on Gaussian EasySetup window.
  • enabled to set charge and multiplicity on GAMESS EasySetup window.
  • enabled to show the average of enrgy and thermodynamic quantities on Energy Plot window for LAMMPS, Amber and QE.
  • enabled to generate cell automaticaly on LAMMPS Keywords Setup.
  • added Pulling (e.g. moving a selected atom at constatnt velocity) on LAMMPS Keywords Setup.
  • enabled to output animated gro file from LAMMPS trajectory, so that it enables to work with VMD.
  • enabled to compute length and angles of specified atoms and the histogram of that for MD trajectory. ([MD]-[Bond/Angle Calculator])
  • enabled to set timeout for MD analysys tools.
  • enabled to compute IR/raman spectra, phonon dispersion, and dielectric function for Quantum ESPRESSO. (for testing)
  • added the link to molecular modeling tutorial for organic molecule and supermolecule.
[Bug Fix]
  • enabled to downgrade Winmostar by overwriting.
  • fixed the bug of Z-Matrix reference atom when removing 2nd atom.
  • fixed the bug that the atom list is not updated for [Edit]-[Add Hydrogens]-[Using pdb2gmx], [MD]-[Solvate/Build Cell], and [MD]-[Generate Ions].
  • fixed the bug that the input keywords are not read for import menus of Semi-Empirical and QM.
  • fixed the bug that element name with more than one letter become one letter when using acpype on Gromacs Keywords Setup window.
  • fixed the bug that extra information is added to xvg file for LAMMPS Energy Plot.
[Specification Change]
  • changed the default value of scale for VRML to the same value for OpenSCAD
  • adjusted the order of energy on Animation window for Gaussian IRC output.
  • changed to require installation of Cygwin for LAMMPS Keywords Setup.
  • removed ".data File" tab on LAMMPS Keywords Setup and integrated to [Edit]-[Create/Edit Cell] and [MD]-[Assign Charges]-[By Manual Entry].
  • changed to read the number of cell boundary crossed from LAMMPS data file.
  • changed not to clear charges for MD trajectory animation.
  • changed the layouts of output window for Quantum ESPRESSO.

Version 7.007 December/7/2016

  • enabled to undo/redo for [Edit]-[Add Hydrogens]-[using pdb2gmx], [MD]-[Solvate/Build Cell], [MD]-[Generate ions].
  • modified to show optimization flags of Z-Matrix with 2 digits
  • modified to be able to change Z-Matrix connectivity with edit boxes under the list.
  • modified to show Na,Nb,Nc and indices of atoms at the same time in [Edit]-[Z-Matrix]-[Change Connectivity].
  • fixed the bug that the visualization of charges can not be turned in periodic condition.
  • enabled to visualize multiple bond in OpenSCAD.
  • enabled to change the number of partitions in OpenSCAD
  • enabled to output Blender coordinate system in OpenSCAD
  • corresponded the coordinate system of OpenSCAD with that of VRML.
  • accelerated file transfer in remote job submission.
  • fixed the bug that an error occurred in [MD]-[Generate ions].
  • changed to delete Bond section in data file when bonds does not exist in DPD.
  • fixed the bug that BSO file cannot be opened in CONFLEX window.

Version 7.005 November/15/2016

  • fixed the bug that saving a file fails when the extension of the file is explicitly specified in [File]-[Export]-[Image].
  • fixed the bug that behavior of XYZ checkbox and [File]-[Save As XYZ] menu are different.
  • fixed the bug that coordinates are slightly wrong when saving a group.
  • fixed the bug that failing to draw draw the model with red bonds and a cell.
  • fixed the bug that Energy Level Diagram is not updated when importing MO file with the MO import window opend after importing another MO file.
  • fixed the bug that extra blank liines are inserted when importing Gaussian keywords after "--Link1--".
  • fixed the bug that failing to read and save ONIOM when importing Gaussian keywords.
  • fixed the bug that an error occurs when importing a fchk file.
  • changed how to determine the solute molecule in [MD]-[Gromacs]-[Start ER]. A molecular species whose number of molecules is one will be treated as the solute molecule.
  • added the setting of ecdmin in [MD]-[Gromacs]-[Start ER].
  • fixed the bug the setting of Cubic Cell is not saved when the window is closed in [MD]-[Polymer]-[Polymer cell builder].
  • changed to rewind the list in animation window automatically when [|>] button is clicked.
  • fixed the bug that after symmetrizing of the molecule with Point Group Analysys, and clicking s[File]-[New], the last molecule appears on the main window again when showing Point Group Analysys again.

Version 7.003 November/1/2016

  • enabled to keep information of a cell with REMARKs when saving and reading a PDB file.
  • changed [File]-[Launch File Explorer] menu to [Open Folder].
  • added [Edit]-[Create/Edit Cell] menu to create and edit a cell.
  • enabled to rotate the molecule on z-axis even when the point of view is on z-axis.
  • enabled to select whether to show a cell or not by [View]-[Select]-[Cell] menu.
  • fixed the bug that an error occurs when running CNDO/S and saving as a different file after setting CNDO/S keywords.
  • enabled to fix specified molecues and to make force fireld paraemters for them manually for Gromacs.
  • enabled to run computation of a solid-liquid interface system with Gromacs.
  • fixed the bug that contents on [ForceField] tab are not reset when pressing [Reset] button on Gromacs Keywords Setup.
  • fixed the bug that error occurs when restoring a working directory after reading tarjectory.
  • enabled to run stretching calculation with LAMMPS.
  • enabled to run annealing calculation with LAMMPS.
  • enabled to fix the distance of any atoms for LAMMPS.
  • added potential energy and kinetic energy to output log of LAMMPS.
  • changed to show details when failing to assign Dreiding force field for LAMMPS.
  • added "special_bonds dreiding" and "pair_modify mix arithmetic" to default LAMMPS input.
  • fixed the bug that time constants of temperature and presure control become 1/1000 when units=metal.
  • fixed the bug that fails to make a system with charge on Interace Builder.
  • fixed the bug the ibrav of Monoclinic (b setting) cannot be detected correctly when running Quantum ESPERSSO.
  • changed Quantum ESPRESSO Keywords Setup window to be modal.
  • fixed the bug that CIF files including _geom keywords cannot be read.
  • enabled to use CONFLEX menu with QM pack.
  • fixed the bug that the orientation of a GAMESS input including a point group S2n, O, Oh, T, Th, or Td does not corresponded with master frame.
  • fixed the bug that the point group Dnd cannot be symmetrized.
  • added tutorial menus for English.
  • enabled to show English captions of buttons on message dialogs.

Version 7.002 October/18/2016

  • changed names and layouts of windows.
  • enabled to show additional PDB data when XYZ checked.
  • fixed the bug that atom coordinates are incorrect when editing the edit boxes under the atom lists when XYZ checked.
  • modiied the behavior when changing selected atom by editing the edit box under the atom lists.
  • modified to set first and last atoms as a former selected atom and a selected atom.
  • fixed the bug that sometimes fails to read samples\nial.cif
  • changed to keep atom names of PDB file while reading/saving.
  • changed to make an error when saving a MOL file for a molecule which has too many atoms for MOL.
  • assigned Shift-Ctrl-S for [File]-[Save As] menu.
  • added [File]-[Launch File Explorer] menu.
  • fixed the bug that keywords becomes upper case when [File]-[Save As XYZ] checked.
  • fixed the bug that undo sometimes fail.
  • fixed the bug that Partial Center of Mass with only dummy atoms fails.
  • changed to make Z-Matrix after the position is fixed for Partialy Paste.
  • modified a selected atom after Make Ring.
  • fixed the bug that fails to Replace Group to an isolated atom.
  • Changed to set also orientation of a cell for [Orientation]-[Set]
  • fixed the bug that sometimes fails to Clean.
  • Changed to invert a cell for Mirror Image.
  • fixed the bug that direction is incorrect for Space-Filling Model in Three View.
  • fixed the bug that directions of bonds are incorrect for OpenSCAD.
  • fixed the bug that [MOPAC]-[Import]-[Force(out)] sometimes fail.
  • increased digit number after decimal point of a GAMESS input file from 6 to 10.
  • changed to output intermediate files to working folder for calculating GAMESS RESP charge.
  • changed [GAMESS]-[FMO] menu as [PDB] menu and changed the location.
  • enabled to change the number of molecules by double-clicking molecule list on [MD]-[Solvate/Build Cell].
  • fixed the bug that fails to import non-cubic cell for [MD]-[Solvate/Build Cell].
  • fixed the bug that extra covalent bonds are sometimes generated on [MD]-[Solvate/Build Cell].
  • changed to show hints when hovering a cursol on keywords on Gromacs Keywords Setup.
  • fixed the bug that ER fails when a file and folders are not specified in order of solution, solvent, and solute.
  • enabled to control anisotropic pressure for LAMMPS.
  • increased the number of log output items for LAMMPS.
  • enabled to select whether to make a buckup of working folder or not for LAMMPS.
  • changed to use the value of "# of time steps" as the number of time steps for LAMMPS minimization.
  • enabled to restore working directory for LAMMPS.
  • added same items on Gromacs Keywords Setup to LAMMPS Keywords Setup.
  • moved MPI setting to Options tab on LAMMPS Keywords Setup.
  • changed the default value of Ensembles to minimize on LAMMPS Keywords Setup.
  • added Reset button on LAMMPS Keywords Setup.
  • modified to read potential files for metal for LAMMPS Remote Job Submission.
  • added batch avarage on Energy Graph of LAMMPS , Amber, and Quantum ESPRESSO.
  • enabled to select Head and Tail atoms after [MD]-[Polymer]-[Register Monomer] menu launch.
  • changed to select Cubic Cell as default on Polymer Cell Builder.
  • fixed the bug fails to make a polymer when monomers has a sulfur atom.
  • fixed the bug fails to make a polymer cell when the drive to save a file in is differ from the install directory.
  • fixed the bug that contents of file is mol2 even if saving as cif on Interface Builder.
  • added Exchange Axis to Crystal Builder.
  • fixed the bug that opened file continue to be locked for Crystal Builder.
  • enabled to read a cif file with _space_group_symop_operation_xyz for Crystal Builder.
  • fixed the bug that unable to select latice points for Cleave Plane.
  • fixed the bug that fails to keep the value of Firefly NODES from version 6.
  • enabled to set background color etc. concurrently even if Color Set is selected.
  • fixed the bug that orientation of a molecule which has Cnv by Point Group Analysys differs from that of GAMESS master frame.
  • fixed the bug that Winmostar terminates when animation window is closed while runnig animation.

Version 7.000 October/1/2016

  • changed the icons.
  • changed to show the file name on the title bar.
  • changed the layouts of the install folder.
  • changed the default file path to UserData folder.
  • added tool buttons for View menus and Preference menu.
  • enabled to Delete/Change element at once with Del/Chg button when atoms are multi selected.
  • enabled to select/unselect one molecule by clicking with Shift key pressed.
  • enabled to expand/shrink the view window and the textareas by mouse dragging.
  • moved Connect, All Atoms, and Mark on the control panel to View menu.
  • moved undo button to [Edit]-[Undo Text] menu.
  • moved Debug button to [Help]-[Debug] menu.
  • enabled to show Cartesian coordinates instead of Z-Matrix.
  • merged [Edit1] and [Edit2] menus to [Edit] menu.
  • reconstructed [QM1] and [QM2] menus to [Semi-Empirical] and [QM] menus.
  • changed [Others] menu to [Tools] menu.
  • moved [Others]-[Import SMILES] menu to [File]-[Import]-[SMILES] menu.
  • enabled to output SIMLES and chemical structure as SVG format with [File]-[Export] menu.
  • assigned Ctrl-Z shortcut key to [Edit]-[Undo] and Ctrl-Y to [Edit]-[Redo] respectively.
  • enabled to Undo/Redo more precisely.
  • moved [Edit]-[Rotation] menu to [View]-[Rotation] menu .
  • changed to highlight target atoms to be edit for menus like [Edit]-[Atom]-[Move Atom].
  • gathered the bond related menus to submenus of [Edit]-[Bond].
  • moved [View]-[Aromatic Ring]-[1-2save(mol)] to [Tools]-[Preference] window.
  • added [Edit]-[Add Hydrogens]-[Using pdb2gmx] and [Using OpenBabel] menu.
  • gathered the menus related for parially edit to submenus of [Edit]-[Partially Edit].
  • added [Edit]-[Partially Edit]-[Partially Orientate] menu.
  • added [Edit]-[Partially Edit]-[Partially Cut], [Partially Copy] and [Partially Paste] menus.
  • gathered the group related menus to submenus of [Edit]-[Group].
  • removed [Edit2]-[Back to Origin] and [Set Origin to Center of Mass] menus and use [View]-[Centering] as a substitute.
  • changed to use Look From Z Axis tool button in place of [Edit2]-[Orientation]-[back to Default] menu.
  • removed [View]-[maximize] menu.
  • added [View]-[Three View] menu.
  • added [View]-[Move Viwepoint] menu.
  • changed the axes of [View]-[Rotation]-[X-Axis], [Y-Axis] and [Z-Axis] from the axes of view to the absolute coordinate axes.
  • added [View]-[Rotation]-[Eye Vector Axis] menu, which is same of previous [Edit2]-[Rotation]-[Z-Axis].
  • moved [View]-[Color Set], [Color], [VDW radius] and [Select]-[KeyWD Font] to [Tools]-[Preference] window.
  • renamed [View]-[Method]-[BS1] and [BS2] to [Plain] and [Normal] respectively.
  • changed the expression of the perspect view.
  • gathered [View]-[Jmol] etc. to [View]-[External Viewer] submenus.
  • fixed the bug that the simulation cell penetrates the ground when showing a sparse system using Ray Tracing(POV-Ray).
  • renamed [View]-[Copy to Clipboard] menu to [View]-[Copy Image].
  • gathered the menus for each solvers to the submenus of each solvers for [Semi-Empirical], [QM], and [Solid] menu.
  • enabled to use the result of Point Group Analysis on GAMESS keywords Setup.
  • enabled to run NWChem parallel with MPI.
  • added [MD]-[Solvate/Build Cell] menu to build a cell with specified density.
  • added [MD]-[Generate Ions] menu to place monoatomic ions to the system shown.
  • added ForceField tab on Gromacs Keywords Setup to make forcefield for the system shown. Addition to the conventional functions, calculating and auto generating/specfying the topology file for a mixing system of polymers and low molecules are available.
  • removed Preprocess tab on Gromacs Keywords Setup, and changed to use ForceField tab, [Edit]-[Add Hydrogens]-[Using pdb2gmx], [Using OpenBabel], [MD]-[Solvate/Build Cel] and [Generate Ions] menus instead.
  • changed the default values of rvdw, rcoulomb, nstxout and nstenergy on Gromacs keywords Setup to 1.0, 1.0, 100 and 10 respectively.
  • changed to save the gro file and the top file when starting a new Gromacs calculation.
  • enabled to build the simulation cell automatically with the size set on ForceField tab of Gromacs Kewords Setup when starting Gromacs run without a simulation cell.
  • added [MD]-[Gromacs]-[Solubility/Chi/DPD Parameters] menu to compute Hildebrand solubility parameter, Chi parameter and DPD aij parsameter based on cohesive energy.
  • removed [MD]-[Gromacs]-[Save as Solvent] and integrated it to [MD]-[Solvate/Builds Cell] menu. So that solvents are saved as mol2 format and the forcefiled type is specified on ForceField tab of Gromacs Keywords Setup.
  • added "Extending Simulation" on LAMMPS Keywords Setup to run continuous job with the velocities of the previous run.
  • changed to save a data file insted of a mol2 or cif file when starting LAMMPS.
  • changed to save LAMMPS output files to the folder with postfix "_lmp_tmp"
  • changed to generate a gro file always when running LAMMPS.
  • changed to compress output files to a zip file for Gromacs and LAMMPS Remote Job Submission.
  • added [MD]-[Polymer]-[Map Monomers] menu to build the system for all atom MD from a DPD system .
  • removed the Crystal Builder wizard, and changed to use it as manually.
  • changed not to bring back to the main window after saving a file on Crystal Builder.
  • changed to abort the job before running cp.exe in Quantum ESPRESSO when the output folder(outdir) name includes a space, which cp.exe does not support.
  • enabled to make an animation gro file on Quantum ESPRESSO animation window.
  • added [Tools]-[Preference] menu.
  • changed to save the setting to UserPref\wm_set.ini instead of atoms1.wmx
  • fixed the bug that the calculation of Sterimol Parameters with specific camera angle.
  • enabled to symmetrize and extract asymetric units with Point Group Analysis.
  • moved [Others]-[Run with JM] and [Path] menus to [Tools]-[Preference] window.
  • moved [Help]-[Language], [no Advertisement] and [License Setting] menu to [Tools]-[Preference] window.

Version 6.020 September/1/2016

  • added Delete button to remove selected molecules on [Edit2]-[Select Molecules..] menu.
  • enabled to specify a file name for POV-Ray output.
  • enabled to change the Profile name easily on the Remote Job Submission window.
  • enabled to show the graph of Energy Distribution Function on [Gromacs]-[Import ER].
  • enabled to edit continuation at all time, and edit gen-vel at all time except for energy minimization on Gromacs Keywords Setup.
  • changed to delete the Pair Coeff section from a data file after run when unit=metal, so that the data file is available for restart job.
  • changed to keep the file name on the main window as the first selected mol2 file when importing LAMMPS trajectory.
  • fixed the bug that fails to make the polymer including a 4 coordinated nitrogen on Polymer Builder.
  • fixed the bug that an error occurs on Inteface Builder with the number of repeat in the direction of C axis is more than 1.
  • enabled to output CSV file on Quantum ESPRESSO interface.
  • added [Generating Simulation Cell] item on [Option] tab for Quantum ESPRESSO Keywords Setup, so that the simulation cell is automatically set if the cell does not exist.
  • fixed the bug that spaces in keywords are deleted when reading a pwin file.
  • fixed the bug that extra cell parameters are saved when saving pwin after reading a pwin file except ibrav=0.
  • fixed the bug that the accuracy set for Point Group Analysys is not used properly.

Version 6.019 August/1/2016

  • added -PIC5H5 to Parts Select.
  • assigned a keyboard shortcut to the menu [View]-[Copy to Clipboard].
  • extended the limit number of iso surface vertices from 30,000 to 100,000 on 3D view.
  • accelerated calculating normal vectors of iso surface vertices on 3D view.
  • enabled to zoom in/out with a mouse wheel on 3D view.
  • changed to toggle "gif" checkbox off when the animation with "once" and "gif" checked finishes on 3D view.
  • enabled to run GAMESS with node parallel computation.
  • fixed the bug that some MOPAC data are recognized as NWChem data.
  • changed to take over the value of Basis on the Setup window to that of GAMESS and Gaussian EasySetup window.
  • added TVZ to the bases of GAMESS EasySetup.
  • added tzv(TZ_(Dunnig)) to the bases of NWChem EasySetup.
  • changed the default value of constraints to hbonds on Gromacs Keywords Setup.
  • fixed the bug that nstenergy is not saved to gmxset file on Gromacs Keywords Setup.
  • fixed the bug that the file name changes to the trr file when changing frames of Groamcs trajectory animation.
  • changed to output the data file of the last step for LAMMPS.
  • enabled to calculate Radial Distribution Function and Mean Square Displacement even if LAMMPS ran with "Specify data file" checked
  • enabled to Create Group for LAMMPS Radial Distribution Function and Mean Square Displacement.
  • fixed the bug that the error occurs when clicking the 3D buton again before 3D window appears for MD animation.
  • added the button to reload pseudo directory on Quantum ESPRESSO Keywords Setup.
  • enabled to select Smearing and degauss only for Occupations=Smearing on Advance tab of Quantum ESPRESSO Keywords Setup.
  • increased the history of job manager from 50 to 200.

Version 6.018 July/1/2016

  • changed the button names "Rep" and "Chng" to "Repl" and "Chg" on the main window.
  • enabled to change radius of ball and stick for OpnSCAD.
  • modified to be consistent the positions, orientation, and scale of files for VRMML and OpenSCAD.
  • fixed the bug that [Load] button sometimes do not work properly in GAMESS Keyword Setup.
  • changed the recommended version of LAMMPS.
  • enabled to use "rigid" and "Constrain Hydrogen" in LAMMPS Keyword Setup.
  • relaxed the criterion to determin the kind of elements from mass when reading LAMMPS datafile.
  • enabled to read the LAMMPS data file with atom_style charge.
  • increased the number of digits of cordinates in the input file of Quantume ESPRESSO.
  • fixed the bug that Quantum ESPRESSO do not run when clicking the Set button of the QE Keyword Setup window which appears when trying to run Quantum ESPRESSO without setting keywords.
  • changed to read the generated Quantum ESPRESSO input file after running QE in main window.
  • changed "Automatically Detect ibrav" to "Automatically Convert to Primitive Cell" in Quantum ESPRESSO Keywords Setup.
  • enabled to show the diffrence of electron density and energy graph after ESM/constant-mu aclculation of Quantum ESPRESSO.
  • added the buttons to reset the camera direction in reciprocal vectors in Crystal Builder.
  • added the [View]-[Centering] menu in Crystal Builder.
  • modified the position of the periodic table in Crystal Builder.
  • fixed the bug that the symmetry operation of specific format cif file is not readable.
  • modified the behavior when closing some mesasge dialogs with "x" button.

Version 6.016 June/1/2016

  • fixed the bug that an error occurs when deleting atoms of a large system.
  • fixed the bug that an error occurs when the number of bonds increase while 3D animation.
  • enabled to select MOZYME by the check box on MOPAC Keywords Setup.
  • enabled to show the edges of a MO cube file on the 3D view.
  • enabled to calculate scatter function for Groamcs.
  • changed the names of ER and BAR Settings menues.
  • changed to alert when starting extending simulation while the previous job is running.
  • changed not to show the dialog noticing creation of the working directory for Amber and Quantum ESPRESSO.
  • changed to show the unit on LAMMPS Energy Plot Window.
  • added the option "time" to the default thermo_style on LAMMPS Keywords Setup.
  • enabled to run Quntum ESPRESSO with Remote Job Submission.
  • enabled to set the keywords for constant-mu and ESM method for Quantum ESPRESSO Keywords Setup.
  • enabled to show the tot_charge change of constant-mu animation.
  • enabled to show potential energy distribution and work function with Quantum ESPRESSO.
  • enabled to run projwfc.x of Quantum ESPRESSO.
  • added the option "fixed" to Occupation and the setting of Electron Max Step and vdW Correction to Quantum ESPRESSO Keywords Setup.
  • enabled to select whether to take the backup of working directory of Quantum ESPRESSO or not.
  • fixed the bug that an unnecessary dialog is shown when the cell size changes while Quantum ESPRESSO animation.
  • changed to run bands.x and dos.x when selecting Band Structure and Density of States.
  • changed to complement the grids of cube file when showing 3D MO of Quantum ESPRESSO.
  • fixed the bug of determining Bravais lattices for Quantum ESPRESSO.
  • fixed the bug that WM failed to read a pwin file with no commas.
  • changed LDOS checkbox off as default on FDMNES Keywords Setup.
  • enabled to insert vacuum with Crystal Builder.
  • fixed the bug that duplicated atoms on periodic boundaries are saved for Crystal Builder cif file saving.
  • fixed the bug that an edit box continue to show while scrolling the assymmetric unit window on Crystal Builder.
  • changed the max repeat number to 20x20x20 for Crystal Builder.
  • modified the camera directions of the three views on Crystal Builder.
  • changed Cleave Plane menu to the sub menu of Tool on Crystal Builder

Version 6.015 May/10/2016

  • fixed the bug that unable to read a big crystal system, which has much more bonds than atoms.
  • changed to delete the number from atom names when reading a CIF file.
  • fixed the bug that the positions of the molecule and the cell are misaligned when saving mol2 after Partially Move the molecule.
  • changed the location for temporary saved files from /tmp to the user area for Remote job Submisssion.
  • enabled to clear the setting on EasySetup of GAMESS and Gaussian.
  • enabled to select MPLEVL from pull-down on GAMESS Keywords Setup.
  • added the setting for RESP charge on EasySetup of GAMESS Keywords Setup.
  • enabled to import RESP charge of GAMESS.
  • enabled to show spin density of Gaussian output.
  • enabled to read high accuracy coordinate of Gaussian archive (Import->Archive).
  • extended the maximum number of characters of a MO file name from 40 to 80.
  • adjusted the width of the controls on the Energy Plot window.
  • adjusted the width of the controls on the UV-VIS Spectrum window.
  • adjusted the width of the controls on the IR/Raman Spectrum window.
  • enabled to show the MO of a cube file which has a triclinic cell.
  • enabled to calculate the average of statistics including molal volume, coefficient of thermal expansion, specific heat at constant volume/pressure, volume elasticity modulus, and enthalpy on Gromacs Energy Plot.
  • enabled to normalize energy by the number of molecules on Gromacs Energy Plot.
  • changed to alert when nstxout is more than nsteps on Gromacs Keywords Setup.
  • changed the order of integrator on Gromacs Keywords Setup.
  • added the interface for sander of AmberTools.
  • splitted Amber Keywords Setup window for LEaP and sander.
  • splitted Start Amber menu for LEaP and sander.
  • changed to set a coordinate file and a topology file explicitly on the Amber interface.
  • enabled to run semi-empirical QM/MM/MD with the Amber interface.
  • fixed the bug that the molecule spreading out the cell causes an error on Interface Builder.
  • enabled to show three views on Crystal Builder.
  • enabled to select BS1 or BS2 for the view on Crystal Builder.
  • added the log at the bottom of the wizard of Crystal Builder to show the number of atoms, lattice constans, etc.
  • changed the UI for editing asymmetric elements on Crystal Builder. e.g. changing coordinates by clicking the lists, fixing the input by enter, etc.
  • enabled to select atom elements with the periodic table on Crystal Builder.
  • set the maximum repeat up to 10x10x10 on Crystal Builder.
  • accelerated reading file and creating bonds on Crystal Builder.
  • enabled to read a file by drag & drop on Crystal Builder.
  • integrated the operation after resetting the lattice of Cleave Plane to Crystal Builder.
  • changed the layouts of Quantum ESPRESSO Keywords Setup.
  • enabled to use MPI parallel run on the Quantum ESPRESSO interface.
  • enabled to use triclinic cell on the Quantum ESPRESSO interface.
  • enabled to calculate and show band structure and DOS on the Quantum ESPRESSO interface.
  • enabled to set the continuation of a job explicitly on Quantum ESPRESSO Keywords Settting.
  • changed Charge Density Cutoff always editable on Quantum ESPRESSO Keywords Settting.
  • added the button to open the pseudo potential folder on Quantum ESPRESSO Keywords Settting.
  • fixed the bug that some textboxes cannot be blank on Quantum ESPRESSO Keywords Settting.
  • fixed the bug that some settings are saved even when canceling on Quantum ESPRESSO Keywords Settting.
  • fixed the bug that line feeds are inserted to the K Points textbox automatically on Quantum ESPRESSO Keywords Settting.
  • added the checkbox to set whether detecting ibrav automatically or not on Quantum ESPRESSO Keywords Settting.
  • enabled to read all ibrav for reading a Quantum ESPRESSO input/output file(pwin,pwout).
  • enabled to read the .save directory which has any prefix and is created by other environments on Quantum ESPRESSO Keywords Import.
  • fixed the bug that an error ocurs when reading Quantum ESPRESSO output file(pwout) that the unit of coordinate is not bohr.
  • enabled to use triclinic cell on the FDMNES interface.
  • fixed the bug that an error occurs when closing a message dialog window directly.

Version 6.014 April/14/2016

  • fixed the bug that a error occurs when you drag & drop a input data file to the desktop icon or double-click a file associated with Winmostar.
  • fixed the bug that Remote Job Submission fails when the login shell is csh or tcsh.

Version 6.013 April/1/2016

  • fixed the bug that register monomer fails.

Version 6.012 April/1/2016

  • enabled to select molecules by thier type. ([edit2]-[Select Molecules])
  • changed to skip TER record when reading PDB.
  • changed to launch POV-Ray from the POV-Ray setting window.
  • enabled to expand and shrink by the gesture to the touch panel.
  • accelerated and thread parallelized openCubeGen (Displaying MO and Density).
  • accelerated to make iso-value surface using cuboids instead of cubes only.
  • fixed the bug that error occurs when changing directories in reading a Cube file.
  • enabled to set $PCM in GAMESS Keywords Setup.
  • enabled to select Dunning basis set from the pull-down menu in GAMESS Keywords Setup.
  • fixed the bug that pull-down menu of basis set is not enough in Easy Setup of GAMESS Keywords Setup.
  • enabled to select Dunning basis set from the pull-down menu in Gaussian Keywords Setup.
  • fixed the bug that making a gro file from a trr file fails when the calculation time is less than 1 ps.
  • enabled to assign force field to the system including a protein and a ligand.
  • changed [Save as CSV] button to [Excel] button in MD Energy Plot.
  • enabled to select a item by double-click in MD Energy Plot.
  • enabled to submit remote jobs of the free energy calculation by BAR method..
  • changed the layout of BAR setup.
  • fixed the bug that Register Monomer fails from a MOPAC arc file.
  • added the Quantum ESPRESSO interface.
  • enabled to calculate XAFS spectra by FDMNES.

Version 6.010 March/2/2016

  • enabled to read LAMMPS data file with units=metal or units=lj.

Version 6.009 March/1/2016

  • enabled to output Excel data from UV-Vis absorption spectrum.
  • changed the default value of GAMESS XYZ parameter from COORD=CART to COORD=UNIQUE.
  • fixed the bug that some GAMESS XYZ data cannot be read.
  • fixed the bug that the cube file with the record more than 80 characters cannot be read.
  • fixed the bug that Winmostar freeze when displaying 3D mod MO with many surfaces.
  • enabled to display backbone when reading a gro file.
  • enabled to read LAMMPS data file.
  • enabled to use dash shell at remote server for remote job submission.
  • enabled to use customized script (lammps.txt) for LAMMPS remote job sbmission.
  • fixed the bug that the alert appears when Windows is goint to shutdown without quiting Winmostar.

Version 6.006 February/1/2016

  • enabled to clear the history of used files.
  • enabled to display molecules for patent application.
  • enabled to display molecules without gradiation.
  • changed the layouts of ER and BAR method and changed the default unit to kcal/mol.
  • enabled to use unt=lj for LAMMPS Keywords Setup.
  • added the DPD (DPD Cell Builder and DPD Potential Editor) menu

Version 6.005 January/7/2016

  • enabled to use color setting for OpenSCAD data.
  • changed the default value of Box Size for Grromacs Keywords Setup.
  • enabeld to set solvents up to four for Grromacs Keywords Setup.
  • changed from extending Nsteps as sum of runs to extending additional Nsteps for Gromacs Extending Simulation.
  • changed to end the calculation when the run fails to insert molecules for Gromacs insert-molecule.
  • changed how to set Miller index for Cleave Plane.
  • added Sterimol parameters menu.
  • fixed a bug for Point Group Analysis (Sn and Th Group).

Version 6.004 December/10/2015

  • enabled to use double and triple bond for POVRay.
  • added Edit Log File menu for Gromacs and LAMMPS.
  • fixed the bug that the solvent files are not readable in Groamcs Keywords.
  • fixed the bug that the atom types are not saved correctly in Interface Builder.
  • fixed the bug that the gif file is not saved for many frame animation.

Version 6.003 December/4/2015

  • changed display of Winmostar and Winmostar 3D.
  • enabled to use ball-stick, global illumination, infinite plane, depth of field, background color change, and anti-aliasing for POV-Ray.
  • enabled to output OpenSCAD data.
  • fixed the bug that unnecessary Link1 data is not removed in Gaussian EasySetup.
  • enabled to set Energy for Method of GAMESS Keywords Setup.
  • fixed the bug that the unit is wrong for the cell import in Gromacs Keywords Setup.
  • enabled to save XTC for LAMMPS dump file.
  • enabled to calculate radial distribution function and mean-square displacement for LAMMPS output.
  • enabled to adjust automatically the scale resolution for the graph of MD results.
  • added Cleave Crystal menu.
  • added Tutorial menu.

Version 6.002 November/6/2015

  • enabled to save as cif file.
  • set shortcut Ctrl+E to number exchange.
  • incresed max number of redo/undo from 20 to 50.
  • fixed the bug that hits are not shown.
  • fixed the bug that display is wrong when editing the model with Pack in PBC cell.
  • modified the display of bonds with Pack in PBC cell.
  • changed to show prompts after executing commands in the remote job submission window.
  • fixed the bug that NZVAR is sometimes invalid in GAMESS Keywords Setup.
  • added EasySetup in GAMESS Keywords Setup.
  • fixed the bug that orientations sometimes wrong when saving Z-Matrix of Gaussian and NWChem.
  • fixed the bug that Gromacs cannot be executed with MPI on remote servers.
  • added pressure setting field in LAMMPS Keywords Setup.
  • changed to set pair_coeff depending on pair_style in LAMMPS Keywords Setup.
  • fixed the bug that the tilting cell size is wrong when reading LAMMPS trajectory.
  • fixed the bug that MPI is not available for Polymer Cell Builder.
  • enabled to calculate automatically the cell size of x and y direction in Polymer Cell Builder.
  • changed to regenerate bonds when repeat number is more than one in Interface Builder.
  • enabled to read/write cif files in Interface Builder

Version 6.001 October/6/2015

  • fixed the bug that the display of the GRO file from long time MD is wrong.
  • fixed the bug that the display of the trajectory from extending simulation with gen-vel=no is wrong.
  • updated the version of ERmod from 0.3.1 to 0.3.2.
  • enabled to use OpenMP when running free energy calculation (ER method).
  • fixed the bug that the position of the cell is wrong when importing LAMMPS trajectory.
  • fixed the bug that Point Group Analysis does not launch.

Version 6.000 October/1/2015

  • added EasySetup for GAMESS and NWChem Keywords Setup.
  • enabled to change the font size in the keyword input area.
  • changed to transform the characters from lowercase to uppercase in MOPAC Keywords Setup.
  • enabled to calculate solvation free energy by Energy Representation method (ERmod) or Bennett Acceptance Ratio (BAR) method with the MD option.
  • enabled to switch single/double precision for GROMACS.
  • enabled to submit job for ERmod.
  • modified to grayout invalid keywords in GROMACS Keywords Setup.
  • added verlet-buffer-tolerance in GROMACS Keywords Setup.
  • enabled to use LAMMPS for the metal and crystal system.

Version 5.016 September/10/2015

  • extended the limit number of UV-VIS spectrum peaks from 200 to 2,000.
  • modified the criteria of C-S bond order determination.
  • enabled to use N.pl3 atom type for Polymer Builder.
  • added MTTK in pcoupl of Groamacs Keywords Setup.

Version 5.015 August/6/2015

  • modified a part of covariant radius of Period 4 element.
  • enabled to display changing cell volume of MD trajectory in Winmostar 3D.
  • enabled to switch whether to "Pack in PBC cell".
  • changed to make residue data after reading cif file so that gro file can be saved.

Version 5.014 July/16/2015

  • changed the installer to be with code signing.
  • added [Symmetry]-[Crystal Wizard] menu.
  • fixed the bug that atom number is not shown when the charge display is "numerial".
  • disabled to edit the replace part combobox and the replace element combobox.
  • fixed the bug that the directions of "Copy Group" are the axes of the display.
  • fixed the bug that the second text area is not cleard after reading Gaussian output.
  • fixed the bug that the run fails when nose-hoover & extending simulation & gen_vel = no & concatenate .edr and .trr file = yes. for Gromacs Keywords Setup.
  • added "density" to the default value of "thermo" in LAMMPS Keywords Setup.
  • changed to consider numerical error when judging whether the cell is cuboid or not in LAMMPS Keywords Setup.
  • fixed judging whether the cell is periodic or not when importing LAMMPS trajectory.
  • changed not to be error when the polymer is self interfered in Polymer Builder.
  • enabled to make the polymer that contains amide bonds with Polymer Builder.

Version 5.012 June/16/2015

  • added data of NMR reference materials.
  • changed not to move coordinate by Center of Gravity.
  • fixed the bug that Center of Gravity does not work when reading a Gromacs GRO file (V5.010).
  • fixed the bug of reading MOPAC IRC (V5.009,C5.010).
  • added Polymer menu in the MD option.
  • added Interface menu in the MD option
  • enabled to set molecule as object and calculate the cumulative number in Gromacs - Radial Distribution Function menu.

Version 5.010 May/8/2015

  • changed to make arc -> mol conversion bat when making SDF -> MOPAC exection bat.
  • adjusted bond order criterion.
  • modified mol file reading with command line arguments.
  • fixed a bug that Mulliken charge is not read of Gaussian09D.01 output.
  • fixed a bug that the first atom is placed to origin after reading mol2 file.
  • added a function to submit job to LAMMPS on a server.
  • added [Reset] button on Gromacs keywords Setup.
  • enlarged the text field of Temperature Coupling on Groamcs Keywords Setup.
  • changed the default value of maxwarn on Groamcs Keywords Setup from 1 to 10.

Version 5.009 Apr/10/2015

  • added Point Group Analysis menu.
  • 7 colors to 9 colors for Rainbow 3D display.
  • enabled to launch CONFLEX.
  • fixed a bug that atom position become inaccurate when replacing a part for the first atom.
  • enabled to save mol2 file with the cell information of MD(LAMMPS,Gromacs) calculation result.
  • enabled to display the cell when reading a mol2 file with cell information.
  • enabled to import cell information for LAMMPS and Groamcs Keyward Setting.
  • enabled to launch LAMMPS MPI parallel execution.
  • changed to set dump and data file names when launching LAMMPS dynamically.
  • fixed a bug that multi tc-grps is not set in Gromacs Keyward Setting..

Version 5.007 Mar/11/2015

  • enabled to draw the molecular surface based on the Van del Waals radii.
  • enabled to draw electrostatic potential from point charges.
  • enabled to draw electrostatic potential map and molecular orbital map.
  • supported Groamcs 5.0.4.
  • renewed Gromacs Keywards Setup.
  • added thermo_style into input script of LAMMPS setup.
  • changed [Edit]-[Copy Part] menu.
  • enabled to select whether to use Job Manager or not.

Version 5.006 Feb/12/2015

  • enabled to choose language.
  • enabled to display red or blue circle corresponding to positive or negative charge.
  • enabled to obtain total energy in Gaussian ONIOM output.
  • fixed a bug that fails to import reference material for NMR result window.
  • fixed a bug that first atom coordinate is incorrect for reading XYZ data.
  • fixed a bug that failes to import Mulliken charge in Gaussian09 output.
  • added npt for Ensemble, specifying data file, input file generation/modification, and saving/loading calculation condition in LAMMPS Setup window.
  • added "Import Trajectory" in LAMMPS menu.
  • added "Energy Graph" in LAMMPS menu.
  • enabled to display estimated volume and density on pre-mdrun tab of Gromacs Setup window.
  • enabled to display volume and density on the modeling window.

Version 5.004 Jan/8/2015

  • enabled to execute MOPAC con�E�tinuously when reading SDF files.
  • enabled to use NQS for Remote Job Submission.
  • enabled to execute absolute path commands for Remote Job Submission.
  • fixed a bug that eivenvalues which have a lot of digit number are not read when displaying MO from Gaussian 09.
  • fixed a bug that the orbital energy of Gaussina 09 fchk file is not read .
  • fixed a bug that error ocuurs for Gaussian data with comma.
  • enabled to concatnate Gromacs output files with the file of previous run.
  • enabled to calculate RMSD (g_rms) and radius of gyration (g_gyrate) to analyze proteins for Gromacs output.
  • enabled to display timesteps when executing Gromacs.
  • enabled to specify a trr file for Gromacs Import Trajectory.
  • enabled to specify a edr file for Gromacs Energy Grph.

Version 5.003 Dec/4/2014

  • enabled to display superposition of gaussian functions.
  • adjusted conformational search parameters.
  • enabled to change VDW radii.
  • added enlarge button for text input area.
  • enabled to specify 4 atoms for changing atom and deleting atom
  • enabled to delete all atoms except selected atoms.
  • enabled to calculate radius of inertia.
  • enabled to remove advertisement for the MD option.
  • fixed a bug that shift value of superposition display is wrong somtimes.
  • fixed a bug that error ocuuurs for many bonds for 3D display.
  • enabled to calculate mean squre displacement and diffusion constatnt for Gromacs.
  • enabled to calculate radial distribution function for Gromacs.
  • enabled to specify maximum and minimum of energy graph for Gromacs.
  • enabled to output csv of energy graph for Gromacs.
  • enabled to revert to previous run when Extending Simulation ended abnormally for Gromacs.
  • enabled to use user made potential file (.itp file) for Gromacs.

Version 5.002 Oct/27/2014

  • enabled to do conformational search.
  • enabled to input the molecular structure with SMILES.
  • enabled to read IRC output by Gaussian09.
  • fixed the bug when displaying the bond order of aromatic ring by 1 and 2.

Version 5.001 Oct/3/2014

  • updated the manuals.
  • changed the categorization of Gromacs MDP parameters.
  • enabled to save default values for Gromacs Keywords Setup.

Version 5.000 Oct/1/2014

  • enabled to change ball-and-stick model view from pull-down menu.
  • fixed a bug to fail MO display for MOPAC2012.
  • enabled to change cell size in Gromacs trr file.
  • enabled to read charges from out file for MOPAC2012.
  • enabled to display UV-VIS spectrum of TDDFT for NWChem.
  • enabled to display infrared Raman spectrum and animate oscillation for NWChem.
  • fixed a bug RemoteDir is not copied for Profile copy in Remote Job Submission..
  • changed license types.
  • changed not to make zmatrix for reading the Groamcs gro file which has more than 10,000 atoms.
  • changed to use default browser for menus opening URL.
  • changed Gromacs keyword setting significantly.
  • added Gromacs energy graph menu.
  • added LAMMPS menu.

Version 4.105 Jul/9/2014

  • enabled to display the bond order of aromatic ring as 1-2.
  • modified the method of calculating the bond order of heterocyclic compound.
  • fixed a bug to fail in reading the nwchem input file including "SYMMETRY C1".
  • fixed a bug to fail in reading Chelp,Chelpg output after Gaussian09RevD.01.
  • changed the default keyword of GAMESS as NPUNCH=0.

Version 4.104 May/15/2014

  • changed to hide not frequently used buttons for Remote Job Submit, and show them when Advanced check button is checked.
  • fixed a bug of reading when changing directry for MOPAC import/MO(mgf).
  • changed to display Excel table of coordinate comparison for [datSave] of Superimpose window.
  • fixed a bug that MO of Beta orbital is not displayed for reading MOPAC6 mgf file .
  • fixed a bug of "No file" error for Gaussian import MO.

Version 4.103 Mar/11/2014

  • changed [GAMESS import]-[$VEC from punch] overwrite to additional write.
  • enabled to read $HESS from GAMESS punch file ( [GAMESS import]-[$HESS from punch] ).
  • enabled to use SLURM for Remote Job Submission.
  • enabled to use two-step ssh connection for Remote Job Submission.
  • enabled to use Gaussian09D.01 for PIO analysis.

Version 4.102 Jan/8/2014

  • enabled to choose 6-311 basis seet for Gaussian/GAMESS setup.
  • enabled to set $id in the script for the scratch setting of GAMESS execution.
  • added automatic generation of PBS script for GAMESS job submission.
  • set $ZMAT DLC=.T. AUTO=.T. automatically for optimization of GAMESS Setup.
  • read $HESS part in pun file when importing out file of GAMESS Hessian results.
  • added the function to read $VEC in GAMESS punch file. (import/ $VEC from punch)

Version 4.101 Nov/27/2013

  • enabled to display NMR spectrum for NWChem.
  • added Shielding checkbox for NWChem.
  • fixed an out of bound error when reading SDF of CONFLEX.
  • enabled to change the size of the joblist window of Job Manager.

Version 4.100 Sep/30/2013

  • fixed a bug that clean failes when sample name has a multibyte charactor.
  • enabled to read/write other settings in property directive for NWChem input file.

Version 4.030 Sep/6/2013

  • separated the text box for ls and cat command.
  • set lower convergence condition for Antechamber in Gromacs calculation.
  • enabled to read complex basis setting for NWChem.

Version 4.029 Aug/23/2013

  • enabled to use remote job submission of Gromacs for LSF batch system.

Version 4.028 Aug/20/2013

  • changed layouts of the manuals.
  • fixed a bug that MOPAC Mulliken charged is not imported.
  • fixed a bug for Job Manager in the case that a user name has white space.

Version 4.027 Aug/13/2013

  • enabled to encrypt the password in the remote job submission setting file.
  • fixed a bug for reading ONIOM data for Gaussan.
  • fixed a bug when solvent model is None for Gromacs.

Version 4.026 Aug/6/2013

  • changed the names and the positions of various menus.
  • updated the manuals to be consistent with current Winmostar.
  • changed Gromacs keyword setup form to be tab form.
  • fixed garbled Japanese characters in Job Manager.
  • enabled to delete jobs in Job Manager.

Version 4.025 Jul/24/2013

  • created the menus for NWChem, [Keyword Setup], [Start NWChem] and [Import].
  • created the menu to save as solvent of Gromacs.
  • added 'box' and 'angles' option for Gromacs's editconf and 'maxsol' option for genbox.
  • changed layout of Gromacs Keyword Setup
  • enabled to save Gromacs GRO file.
  • changed to make working directory for Gromacs calculation.
  • deleted the comment menu.
  • moved 'hydrogen bond display' to 'add bond' next to 'triple bond'
  • enabled to save whether to show dipole moment.
  • enabled to save the background color of 3D display.
  • enabled to save whether to show 'All Atoms'. ( 'off' by default )
  • modified to make optimized index to be 1 if that is other than 0,1,-1 or T while saving MOPAC dat file.
  • changed Cygwin default path to 'C:\cygwin_wm'

Version 4.024 Jun/17/2013

  • improved Gromacs extending simulation.

Version 4.023 Jun/11/2013

  • localized warning message for Japanese version.
  • enabled to display transition dipole moment.
  • enabled to do Gromacs extending simulation.

Version 4.022 May/9/2013

  • changed partly how to display ion bonding
  • fixed bugs of pdb reading and enhanced for GROMACS calculation.
  • enabled to select options of user charge for Acpype in GROMACS calculation.

Version 4.021 May/1/2013

  • enabled to read/write charge for mol2 file.
  • modified atom types for mol2 file.
  • rebuild dos2unix.exe for misrecognition of anti-virus softwares.

Version 4.020 Apr/15/2013

  • enabled to read GRO file of GROMACS.
  • changed the reading method of TRR file of GROMACS.

Version 4.019 Mar/28/2013

  • enabled UNIX Server MPI and SMP parallelization of GROMACS.
  • arranged job submission console.

Version 4.016 Feb/13/2013

  • changed development environment from Delphi XE2 to Delphi XE3.
  • fixed a bug that the molecular orbital is not displayed from TDDFT output of Firefly(PC-GAMESS).
  • fixed a bug that the the mesh of molecular orbital is not displayed with Intel(R) HD Graphics4000 GPU.
  • changed the default display of molecular orbital from face to mesh.

Version 4.015 Feb/04/2013

  • enhanced to support WinGAMESS version 2012.05.
  • added the select box of CITYP for Firefly on GAMESS setup.

Version 4.014 Jan/30/2013

  • changed to display the molecular imformation in front of the molecule.
  • changed to draw molecular orbital as faces by defalut instead of meshes.
  • fixed a bug when the file is not found for [import] of SubmitJob.

Version 4.013 Jan/8/2013

  • changed gjf and mol2 format for high accuracy.
  • adjusted shrink display and atom selection for large moleculs.
  • fixed a bug of PDB file drag and drop to the Winmoster icon.

Version 4.012 Dec/25/2012

  • accelerated reading PDB files.
  • enhanced RemoteDir function for Linux(Unix) job submission.
  • reconstructed dos2unix.exe and unix2dos.exe.

Version 4.011 Dec/13/2012

  • use double precision for internal variables.
  • enabled to write mol2 files.
  • enhanced launch options.

Version 4.010 Nov/24/2012

  • display 3D automatically when reading ChemDraw mol file.
  • made scale factor editable for IR spectrum display.

Version 4.009 Nov/20/2012

  • added charge setting of Acpype for Gromacs.
  • accelated 3D view for moleculars which consists from over 1000 atoms.
  • revised calculation manual.
  • fixed a bug for French environment.

Version 4.008 Nov/06/2012

  • modified hydrogen addition in case there is aromatic ring bond.
  • coordinates adjustment automatically when C-C bond length was wrong for hydrogen addition (all atoms).

Version 4.007 Oct/29/2012

  • enabled to zoom in/out with mouse wheel.
  • fixed a bug to fail launching Winmostar for some language environment.

Version 4.006 Oct/26/2012

  • accelerated 3D graphic.
  • added "copy group" menu.
  • enhanced to display molecular formula.

Version 4.005 Oct/19/2012

  • added Amber and Gromacs calculation function.

Version 4.004 Oct/17/2012

  • fixed the bug of fail to add H when deleting a part.

Version 4.002 Oct/09/2012

  • fixed the bug of unix server function for user account with multibyte character.

Version 4.001 Oct/06/2012

  • adopted to IRC of GAEMSS.
  • adopted to nonharmonic oscilator calculation of GAEMSS.
  • fixed the bug unable to launch in english environment.

Version 4.000 Sep/23/2012

  • changed rules of the license.

Version 3.808d Aug/23/2012

  • adopted to the hydrogen bond display.
  • adopted to the operation of CTRL + rectangle pick and CTRL + atom pick.
  • enabled to set NProcShared of Gaussian and NCPUS of GAMESS with $np in job submit function to Linux(UNIX) machines.
  • enabled to set Gaussian checkpoint file as %chk=$1 in job submit function to Linux(UNIX) machines.
  • enabled to change the default values of GAMESS keywords ([Load],[Save],[Reset] in the setup dialog).
  • adopted to comment line begining of "*" in the data of MOPAC 2009 or later.

Version 3.808 Jun/06/2012

  • changed the development environment to Delphi XE2 from Delphi 7.
  • released 64bit version.

Version 3.807e May/10/2012

  • adopted to the case of 0 atoms in Gaussian restart data.
  • fixed the bug that element names are not read properly in PDB file.
  • modified to display Energy change in graph display of Import/Animation.
  • modified to transform full-width character of method to half-width character in job submit function to Linux(UNIX) machines.

Version 3.807 Mar/07/2012

  • adopted to GAMESS-FMO (making input file and visualization of output).
  • adopted to graph display in Import/Animation.
  • adopted to the new MGF file of MOPAC2009.
  • modified to display WinGAMESS output to a DOS window.
  • added copy function to clipboad of IR and NMR spectrum.
  • fixed the bug of reading error of structure in Gaussian Import/Animation of V3.806o,p,q,r.
  • fixed the bug of reading error IRC structure in Gaussian Import/Animation.
  • fixed the bug of reading fchk file of Gaussian by version up of OpenCubegen.
  • fixed the bug of reading independent function in Gaussian fchk file.
  • enabled to structure input in Gaussian fchk file.
  • adopted to reading with drag & drop and reading recently used file of Gaussian fchk file.
  • adopted to OpenCubegen in Gaussian fchk file.
  • fixed the bug of inability to read Gaussian output of periodic boundary condition.
  • adopted to the batch process function of PIO calculation.
  • added job submit function to FOCUS (only in Tencube/WM)
  • adopted to Windows user ID including space in job submit function to LINUX(UNIX) machine (only in Tencube/WM).
  • adopted to Gaussian fchk file transfer in job submit function to LINUX(UNIX) machine (only in Tencube/WM).
  • fixed the bug that parts are displayed more than once in parts list display.
  • fixed the bug that initial structure is used in MO display of GAMESS structure optimization output file.
  • fixed the bug of error in MO display of GAMESS output for some basis sets.
  • fixed the bug that some comment line(!) is not recognized sometimes in GAMESS input data.
  • fixed the bug of error in reading eigen value from CNDO/S output.

Version 3.806 Jul/15/2011

  • enabled to change the default values of Gaussian keywords ([Load],[Save],[Reset] in the setup dialog).
  • added Zindo to Gaussian setup.
  • adopted to the 32bit and 64bit WinGamess new binary format.
  • adopted to read the SURFACE MAPPING output of GAMESS.
  • added coordinate adjustment to hydrogen addition. You can make more correct 3D structure by hydrogen addition and clean after automatically adjusting coordinate of a MOL(SDF) file made by ChemDraw etc.
  • added PDB form output (-opdb) to the execution parameter.
  • added Automatic termination (-end) of file read to the execution parameter
  • corrected the trouble of the parameter reading at execution.
  • added new function to reflect newly registered parts among the multiple sessions of Winmostar
  • added job submitting function for TSUBAME (Tokyo Institute of Technology )(Only in Tencube/WM )
  • improved SD file reading (reload, coordinate adjustment etc.)
  • modified to consider bond information for hydrogen adittion.
  • modified to keep bond information for all hydrogen deletion.
  • adopted to user ID written in chinese character in the job submitting function to the Linux(UNUX) machine (Only Tencube/WM :).
  • corrected the trouble of reading "," in the password in the job submitting function to the Linux(UNUX) machine (Only Tencube/WM :).
  • corrected the inability of reading the Raman output of newest version of GAMESS.
  • corrected the inability of clearing ONIOM in the new session.
  • corrected a touble that the undo button of the key word text stay on at full screen display.
  • corrected the bug of reading error of Multiplicity in Gaussian reading.
  • corrected the bug of the error when "Density Matrix:" is missed in Gaussian output MO reading.
  • corrected the bug of the reading error of ESP charge in Gaussian09 output.

Version 3.805 Jan/14/2011

  • added partial cleaning function to correct inability of cleaning the molecule with llarge number of atoms. This enables the cleaning of the molecule with more than 200 atoms by dividing into small segments
  • added undo button, that replace the key word text to those before reading.
  • added Preservation function (GIF,JPEG) of IR spectrum chart.
  • made change on the condition of the ring construction and a part of the numbering.
  • improved the speed of the PIO analytical program .
  • added the new function to put the dummy atom to the position where partial center of gravity had been requested (edit/others/partial center of gravity).
  • The condition of the hydrogenation has been readjusted.
  • corrected the inability of synclonozation of the optimization flag along with the exchange in permutation and the atom number.
  • corrected the trouble in V3.804e that all optimization flag becomes 1 when MOPAC was saved .
  • corrected the trouble in V3.804h that a part of optimization flag becomes "0" when parts were added.
  • corrected the trouble in V3.804k that the optimization flag some times blanked in reading a calculation result file.
  • corrected the trouble in Gaussian input that the specification of the isotope my cause an error.
  • corrected the trouble of the Freq output of Gaussian09 that the vibration vector is not displayed.
  • corrected the trouble of the Submit Job screen that a part of the text might dropped out.
  • applied mask to hinder the password of the Submit Job screen.
  • corrected the trouble of the Submit Job screen that the number of parameters in method exceeds nine causes an error.
  • corrected the trouble of the PDB input that the element name might be missread.
  • corrected the trouble of Import/Animation of Gaussian, MOPAC, and GAMESS that a molecular orientation have a chance to be in correct.
  • corrected the trouble in displaying the space-filling model that an atomic pair having close coordinates causes an error.
  • corrected the trouble in reading the GAMESS output that the program might freeze when no coordinates exist.

Version 3.804 Aug/23/2010

  • modified the [Exel] button in Energy Diagram to provide Exel table.
  • adopted to read SDF file containing more than one molecules.
  • adopted to read MOL2 file containing more than one molecules.
  • adopted PIO analysis with Gaussian09
  • adopted PIO analysis with the results obtained from other computer (Gaussian,GAMESS).
  • adopted DRC output from GAMESS.
  • adopted MD output(*.trj) from GAMESS.
  • included d-orbital in MO display of CNDO/S.
  • added new function to exclude one atom from the initial 2 atom-condition.
  • collected the trouoble in drag and drop operation of Gaussian output file that the file some times refused as no Gaussian format.
  • collected the trouoble in remote job manager of Linux(UNUX) machine that error might occur in getting large size output file.
  • modified the ON-OFF of [Display Multiple Bonding] to be savable attribute.
  • collected the trouoble in Windows7 that some part of the text of the Pull-Down menu corrupt.
  • collected the trouoble in GaussianのImport/Opt that some times failes to read structure.
  • collected the trouoble in Adding Hydroge Atom that the bond length on the first atom sometimes exceeds regular length.
  • collected the trouoble in Vivration Analysys of MOPAC2009 that some times fails to read when Tv atom exists.
  • modify the format of COMPND line in PDB saving in order to be able to read from Molecules;iPhone application.