Revision history

License terms
- FREE License: For all users without any restrictions.
- STUDENT License: For only students enrolled in educational institutions. Faculty and postdoctoral researchers MUST purchase the PROFESSIONAL license.
- TRIAL License: For all users who have never registered the TRIAL license for the same major version. The functions available for this license are the same as that for the PROFESSIONAL license.
- PROFESSIONAL License: For professional users who paid license fees at Pricing page.
Functions FREE STUDENT PROFESSIONAL
Semi-empirical
Quantum Chemistry
(Semi-empirical QM)
MOPAC Interface
Setting up, running and visualizing results for
- Geometry optimization
- Molecular orbital and electron density
- IR spectrum
CNDO/S Interface (fast UV-Vis simulator)
Setting up, running and visualizing results for
- UV-Vis spectrum
Quantum Chemistry
(QM)
GAMESS/Firefly Interface
Setting up, running and visualizing results for
- Geometry optimization
- Molecular orbital, electron density and electrostatic potential
- Charges and dipole moment obtained from population analyses
- IR, Raman, UV-Vis and NMR spectra


*QM package is required
NWChem Interface
Setting up, running and visualizing results for
- Geometry optimization
- Molecular orbital, electron density and electrostatic potential
- Charges and dipole moment obtained from population analyses
- IR, Raman, UV-Vis and NMR spectra
- Nudged Elastic Band method V.8 NEW
Gaussian Interface
Setting up, running and visualizing results for
- Geometry optimization
- Molecular orbital, electron density and electrostatic potential
- Charges and dipole moment obtained from population analyses
- IR, Raman, UV-Vis and NMR spectra
SMASH Interface
Setting up input files
PIO (Pair Interaction Orbital analysis) Interface
Setting up and running
Visualizing cube file
Symmetrizing molecular structures with numerical error correction
Writing GAMESS input files with point group and extracted asymmetric unit
Molecular Dynamics
(MD)
Gromacs Interface
Setting up, running and visualizing results for
- Trajectory
- Thermodynamic variables
- Radial distribution function
- Mean square displacement
- Root mean square deviation
- Radius of gyration


*MD package is required
Gromacs Interface
Setting up simulations with
- Automatic density/temperature scaling
Visualizing results for
- Ramachandoran plot V.8 NEW
- Velocity correlation function and vibration spectrum V.8 NEW
- Spatial distribution function V.8 NEW
- Scattering function V.8 NEW
- Static dielectric constant
- Shear viscosity
- Density profile V.8 NEW
- Hildebrand solubility parameter
- Χ and DPD parameters
Executing sequential job V.8 NEW
Editing trajectories V.8 NEW
LAMMPS Interface
Setting up, running and visualizing results for
- Trajectory
- Thermodynamic variables
- Radial distribution function
- Mean square displacement
LAMMPS Interface
Setting up simulations for
- Nonequilibrium calculation (elongation/compression, cooling/heating and shearing)
- Thermal conductivity calculation V.8 NEW
- Automatic density/temperature scaling V.8 NEW
Visualizing results for
- Scattering function V.8 NEW
Amber Interface
Setting up, running and visualizing results for
- Trajectory
- Thermodynamic variables
MODYLAS Interface
Setting up, running and visualizing results for
- Trajectory
- Thermodynamic variables
Building amorphous simulation cell
Assigning AM1-BCC or Gasteiger charge using acpype
Assigning RESP charge using GAMESS (QM package is also required)
Polymer builder
Interface builder
Free energy calculation (Bennett acceptance ratio method and energy representation method)
Time-averaging thermodynamic variables
Calculating time change of selected bond or angle and its histogram
Dissipative particle dynamics (DPD) simulation using LAMMPS
Solid States Physics
(Solid)
Quantum ESPRESSO Interface
Setting up, running and visualizing results for
- Geometry optimization
- Born-Oppenheimer MD Trajectory V.8 NEW
- Electron density
- Lowdin charge
- Potential energy distribution
- Band structure
- Total/projected density of states
- Fermi surface
- IR and Raman spectra
- Phonon band structure and phonon density of states
- Dielectric function


*Solid package is required
Quantum ESPRESSO Interface
Setting up simulations for
- Effective Screening Medium (ESM) method
- Car-Parrinello MD
- Nudged Elastic Band method V.8 NEW
OpenMX Interface
Setting up, running and visualizing results for
- Geometry optimization
- Electron density
- Band structure
- Density of states
- Fermi surface
FDMNES Interface (fast XAFS simulator)
Setting up, running and visualizing results for
- XAFS spectrum
Crystal builder
Cleaving plane (automatic V.8 NEW and manual modes) Manual mode only
Building nanocluster V.8 NEW
Building slab model (Insert vacuum)
Job management system For local Windows machine (Winmostar Job Manager) MOPAC only
For remote Linux clusters (Remote Job Submission)
For Rescale Rescale license is required
For NEC Online NEC Online license is required
Modeling Replacing functional groups
Adding hydrogen atoms
Automatic generation of chemical bonds
Cleaning molecular geometry (quick MM optimization)
Converting between cartesian coordinates and Z-matrix
Rotating partial structures
Building molecular clusters (partial copy and paste)
Building aromatic rings
Conformer search using Balloon
Building molecules from SMILES strings
Changing density
Wrapping or unwrapping atoms around PBC cell boundaries
Presentation Multi-view screen
Controlling camera position and angle
3D printing with OpenSCAD
Exporting GIF animation
Patent drawing
Ray tracing with POV-Ray
Molecular shape analyses Molecular surface area and volume
Aspect ratio and radius of gyration
Sterimol parameters
Point group analysis (visualization of symmetry)
Supported file formats PDB, MOL, SDF, XYZ, CAR, MOLDA, Biograph, P2N Read & Write Read & Write Read & Write
CIF, MOL2 Read only Read & Write Read & Write
Add-ons CONFLEX Interface
(CONFLEX executable is not included)
Fragment ER Interface Fragment ER license is required
DC-DFTB Interface DC-DFTB license is required
Solubility prediction module (Hansen solubility parameters) V.8 NEW HSP license is required