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644 single licenses and 42 annual ones have been purchased as of January 12, 2018.

Molecular modeling

Molecular modeling

Molecular orbitals

Molecular orbitals

Electrostatic potential

Electrostatic potential

Point group analysis

Point group analysis

Protein-ligand system

Protein-ligand system

General amorphous system

Polymer Builder

Nonequilibrium simulation

Nonequilibrium simulation

Dissipative particle dynamics

Dissipative particle dynamics

Crystal Builder

Crystal Builder

Cleaving plane

Cleaving plane

Interface Builder

Interface Builder

Adsorption model

Adsorption model

NMR spectra

NMR spectra

UV-Vis spectrum

UV-Vis spectrum

IR spectrum

IR spectrum

Conformer search

Conformer search

Band diagram

Band diagram

Density of states

Density of states

Fermi surface

Fermi surface

XAFS spectrum

XAFS spectrum

Modeling
  • Basic modeling
  • Cleaning structure (quick MM optimization)
  • Conformer search (Balloon)
  • Importing SMILES
Presentation
  • 3D printing (OpenSCAD)
  • Ray tracing (POV-Ray)
  • GIF animation
  • Patent drawing
Molecular Shape Analysis
  • Molecular surface, volume and ovality
  • Aspect ratio and radius of gyration
  • Sterimol parameters
  • Point group analysis
Semi-empirical QM
  • MOPAC Interface (includes MOPAC6)
  • Molecular orbital
  • Population analysis
  • Dipole and transition moment
  • Reaction coordinate analysis
  • CNDO/S Interface (fast UV-Vis simulator)
Job Management System
  • Remote job submission
  • Local job manager
QM pack
  • UV-Vis spectra
  • IR, Raman and NMR spectra
  • GAMESS/Firefly Interface
  • NWChem Interface
  • Gaussian Interface
  • Pair interaction orbital (PIO) analysis
  • Extracting asymmetric structure
MD pack
  • 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
Solid pack
  • 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