Function Free Student Professional
File PDB Read/Save
P2N Read/Save
CIF Read/Save Read only
MOL Read/Save
SDF Read/Save
MOL2 Read/Save Read only
XYZ Read/Save
CAR Read/Save
MOLDA Read/Save
Biograph Read/Save
Modeling Replace an atom to a substituent
Add hydrogens
Auto-generation of chemical bonds
Clean
Cartesian/Z-matrix conversion
Rotation of a substituent(Partial Rotation)
Build dimer (Partial copy, paste)
Build Aromatic Ring
Conformer search (using Balloon)
Import SMILES
Change Density -
Pack into PBC Cell -
View Multi View
Control of camra direction
3D printer (OpenSCAD)
GIF animation
Patent application
Ray tracing (POV-Ray)
Molecular Sphape Analysis Molecular Surface Area & Volume
Aspect ratio/Radius of gyration
Sterimol parameter
Point group analysis (visualization of symmetry)
Semi-empirical QM MOPAC interface (Basic functions)
Input setup/execution
Output visualization
 Geometry optimization
 Molecular orbital, Electon density
 IR spectrum
CNDO/S interface
Input setup/execution
Output visualization (UV-Vis spectrum)
QM GAMESS/Firefly interface
Input setup/execution
Output visualization
 Geometry optimization
 Molecular orbital, Electron density, Electro static potential
 Charge, Dipole moment
 IR, Raman, UV-Vis, NMR spectra
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*QM package
NWChem interface
Input setup/execution
Output visualization
 Geometry optimization
 Molecular orbital, Electron density, Electro static potential
 Dipole moment
 IR, Raman, UV-Vis, NMR spectra
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Gaussian interface
Input setup/execution
Output visualization
 Geometry optimization
 Molecular orbital, Electron density, Electro static potential
 Charge, Dipole moment
 IR, Raman, UV-Vis, NMR spectra
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SMASH interface(Basic functions)
input setup
-
PIO interface
Input setup/execution
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Import Cube file -
Symmetrization of molecular coordinates (Correction of numerical error) -
Point group input for GAMESS (Extraction of asymmetric unit) -
MD Gromacs interface
Preset
Input setup/execution
Output visualization
 Trajectory file read
 Energy Plot
 Radial Distribution Function
 Mean Square Displacement
 Root Mean Square Deviation
 Radius of Gyration
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*MD package
Gromacs interface(Other than basic functions)
Output visualization
 Ramachandoran plot
 Velocity correlation function / vibration spectrum
 Spatal distribution function
 Scattering Function
 Static Dielectric Constant
 Shear Viscosity
 Density Profile
 Hildebrand solbulity parameter
 Χ/DPD parameter
Automatic scaling of density and tempareture
Sequential job
Edit trajectory(rotation/Thinning)
- -
LAMMPS interface
Preset
Input setup/execution
Output visualization
 Trajectory file read
 Energy plot
 Radial Distribution Function
 Mean Square Displacement
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LAMMPS interface (Other than basic functions)
 unequibrium calculation (Elongation/compression, Temparature control, shear)
 Thermal transfer calculation
 Scattering function
 Automatic scaling of density and tempareture
- -
Amber interface (Basic functions)
input setup/execution
Coordinates file read
Output visualization
 Amber trajectory file read
 Amber output visualization (Energy plot)
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Modylas interface (Basic functions)
Input setup/execution
Coordinates file read
Output visualization
trajectory file read
Energy plot
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Build simulation cell -
Assign AM1-BCC/Gasteiger charge -
Assign RESP charge - -
Polymer builder -
Interface builder - -
Free energy calculation (Energy representation, BAR) - -
Calculation of average values of thermodynamic quantity -
Calculation of Bond・Angle time change / Histgram - -
Dissipative particle dynamics (DPD) - -
Solid Quantum ESPRESSO interface (Basic functions)
Input setup/execution
Output visualization
Geometry optimization
Car-Parrinello MD
Electron density
Lowdin charge
Potential energy distribution
Band
DOS
Projected DOS
Fermi surface
IR, Raman spectra
Phonon Band
Phonon DOS
Dielectric function
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*Solid package
Quantum ESPRESSO interface (Other than basic functions)
Execution and visualization of ESM method
Car-Parrinello MD
- -
OpenMX Interface (Basic functions)
Input setup, execution
Output visualization
 Geometry optimization
 Electron density
 Band
 DOS
 Fermi surface
-
FDMNES interface (Basic functions)
Input setup/execution
Output visualization (XAFS spectrum)
-
Crystal builder -
Cleave plane -
Build nano cluster -
Insert vacuum -
Job submission Job scheduler (Local) △(MOPAC only)
Job schejuder (Remote) - -
Rescale - - Rescale license only
NONE - - NONE
Add-ons CONFLEX interface - - CONFLEX binary required
Fragment ER interface - - Fragment ER license required
DC-DFTB interface - - DC-DFTB license required
Solubility prediction module (Hansen solubility parameter) - - HSP license required