712 single licenses and 48 annual ones have been purchased as of August 7, 2018.
Molecular modeling
Molecular orbitals
Electrostatic potential
Point group analysis
Protein-ligand system
Polymer Builder
Nonequilibrium simulation
Dissipative particle dynamics
Crystal Builder
Cleaving plane
Interface Builder
Adsorption model
NMR spectra
UV-Vis spectrum
IR spectrum
Conformer search
Band diagram
Density of states
Fermi surface
XAFS spectrum
- Basic modeling
- Cleaning structure (quick MM optimization)
- Conformer search (Balloon)
- Importing SMILES
- 3D printing (OpenSCAD)
- Ray tracing (POV-Ray)
- GIF animation
- Patent drawing
- Molecular surface, volume and ovality
- Aspect ratio and radius of gyration
- Sterimol parameters
- Point group analysis
- MOPAC Interface (includes MOPAC6)
- Molecular orbital
- Population analysis
- Dipole and transition moment
- Reaction coordinate analysis
- CNDO/S Interface (fast UV-Vis simulator)
- Remote job submission
- Local job manager
- UV-Vis spectra
- IR, Raman and NMR spectra
- GAMESS/Firefly Interface
- NWChem Interface
- Gaussian Interface
- Pair interaction orbital (PIO) analysis
- Extracting asymmetric structure
- Gromacs Interface
- LAMMPS Interface
- Amber Interface
- QM/MM-MD simulation
- LAMMPS data converter for Gromacs tools
- Polymer Builder
- Interface Builder
- Free energy calculation (BAR and ER)
- Dissipative particle dynamics simulation
- Crystal Builder
- Cleaving plane
- Building slab model
- Quantum ESPRESSO Interface
- FDMNES Interface (fast XAFS simulator)
- BOMD and CPMD
- Band diagram and density of states
- Work function
- Effective screening medium (ESM) method
- CONFLEX Interface
- DC-DFTB Interface
- Fragment ER Interface
- Solibility parameter module
