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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

General amorphous system

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

Work function

Work function

XAFS spectrum

XAFS spectrum

Modeling
  • Basic Modeling
  • Clean (Easy Structure Optimization by MM)
  • Conformation Search by Balloon
  • SMILES Import
Presentation
  • 3D printing using OpenSCAD
  • Ray tracing using POV-Ray
  • GIF animation
  • Display for patent application
Molecular Shape Analysis
  • Molecular Surface/Volume/Ovality
  • Aspect Ratio/Radius of gyration
  • Sterimol Parameters
  • Point Group Analysis for visualization
Semi-empirical QM
  • MOPAC Interface including MOPAC6
  • Energy Level/MO/Charge
  • Dipole/Transition Moment
  • Reaction Coordinate Analysis
  • UV/Vis Spectra by CNDO/S
Job Management System
  • Remote Job Submission I/F
  • Local Job Manager
QM pack
  • UV/Vis Spectra
  • Raman/IR, NMR Spectra
  • GAMESS/Firefly Interface
  • NWChem Interface
  • Gaussian Interface
  • CONFLEX Interface
  • PIO Interface
  • Point Group Analysis for symmetrization and extraction of asymmetric elements
MD pack
  • Gromacs Interface
  • LAMMPS Interface
  • Amber Interface
  • CONFLEX Interface
  • QM/MM MD Calculation
  • LAMMPS data converter for Gromacs analytic tools
  • Polymer Builder
  • Interface Builder
  • Free Energy Calculation (ER,BAR)
  • Dissipative particle dynamics Calculation
Solid pack
  • Crystal Builder
  • Cleave Plane
  • Slab created by vacuum insertion
  • Quantum ESPRESSO Interface
  • FDMNES (XAFS Spectra) Interface
  • ab Initio MD
  • Band,DOS
  • Work Function
  • ESM Calculation