Revision history is here.

License terms
Free License: for all users without any restrictions.
Student License: for only students enrolled in educational institutions. Faculty or postdoctoral researcher must purchase the professional license.
Professional License: for professional users who paid license fee on the pricing page.
Function Free Student Professional
File PDB Read/Write
P2N Read/Write
CIF Read/Write Read only
MOL Read/Write
SDF Read/Write
MOL2 Read/Write Read only
XYZ Read/Write
CAR Read/Write
MOLDA Read/Write
Biograph Read/Write
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)
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
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
-
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 -
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
- Velocity correlation function and vibration spectrum
- Spatial distribution function
- Scattering function
- Static dielectric constant
- Shear viscosity
- Density profile
- Hildebrand solubility parameter
- Χ and DPD parameters
Executing sequential job
Editing trajectories
- -
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
- Automatic density/temperature scaling
Visualizing results for
- Scattering function
- -
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 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 Quantum ESPRESSO Interface
Setting up, running and visualizing results for
- Geometry optimization
- Born-Oppenheimer MD Trajectory
- 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
- -
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 and manual modes) - Manual mode only
Building nanocluster -
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
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) - - HSP license is required