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Semi-empirical quantum chemical calculations

• MOPAC GUI (MOPAC6, 7 binary included)
• input file creation, execution
• output file reading
• structure optimization display molecular orbitals, electron density, IR spectrum
• MEP + IRC calculation (transition state search)
• CNDO / S GUI (CNDO / S binary included)

Quantum chemical calculations

GAMESS GUI

• input file creation, execution
• output file reading
• structure optimization animation
• molecular orbital, electron density, electrostatic potential
• charge, dipole moment
• IR, Raman, UV-Vis, NMR spectrum
• GAMESS input file creation
• with asymmetric elements and point cloud information

NWChem GUI 

• NWChem GUI (basic function)
• input file creation, execution
• output file reading
• structure optimization animation
• molecular orbital, electron density, electrostatic potential
• charge, dipole moment display
• IR, Raman, UV-Vis, NMR spectrum
• NWChem GUI (basic function other than)
• Nudged Elastic Band (NEB) calculated (transition state search)

Gaussian GUI 

• Gaussian GUI
• input file creation, execution
• output file reading
• structure optimization animation
• molecular orbital, electron density, electrostatic potential
• charge, dipole moment
• IR, Raman, UV-Vis, NMR spectrum
• MEP + IRC calculation (transition state search)

SMASH 

• SMASH GUI
• input file created
• Paired Interacting Orbital analysis function
• Symmetry of the molecular structure
• Cube file reading

Molecular dynamics calculations

LAMMPS GUI

• LAMMPS GUI (basic function)
• simple setting (preset)
• input file creation, reading file output
• trajectories in the execution
• output file reading
• Gromacs format, time variation of the various thermodynamic quantity
• radial distribution function, mean square displacement
• LAMMPS GUI (other than the basic functions)
• output file reading
• scattering function, dielectric constant, density distribution, free volume nonequilibrium calculation (decompression, compression, descending-heating, shear)
• thermal conductivity, automatic scaling of viscosity calculation
• temperature and density

Gromacs GUI

• Gromacs GUI (basic function)
• simple setting (preset)
• input file creation, read and executed
• output file reading
• trajectories, various thermodynamic quantity time change
• radial distribution function, the mean square displacement
  RMSD, rotation radius
• Gromacs GUI (other than the basic functions)
• output file reading
• vibrational spectra, scattering function, dielectric constant, density distribution, free volume
• Hildebrand solubility parameter, chi/DPD parameter, Ramachandran plot automatic scaling of temperature and density

Modylas GUI

• simple setting (preset)
• input file creation, execution
• output file read reading
• trajectories, various thermodynamic quantity time change
• Construction of amorphous (liquid) structure (Construction of additional / cell of solvent)
• AM1-BCC · Gasteiger charge allocation
• RESP charge allocation
• Polymer builder (Homo random block polymer)
• Interface builder (Corresponding to the joining of the different lattice constants crystal)
• Free energy calculations (energy display method, BAR method)
• Averaging various thermodynamic quantity
• Time change histogram calculated of distance and angle between the selected atom
• Dissipative particle dynamics (DPD) method

Solid state physics calculation

Quantum ESPRESSO

• Quantum ESPRESSO GUI (basic function)
• simple setting (preset)
• input file creation, execution
• substructure fixed structure optimization calculation
• Band, DOS calculations continuously performed
• output file read
• structure optimization animation
• electron density point charge, potential energy distribution, the work function
  band structure, DOS, PDOS, the Fermi surface
• IR, Raman spectrum, phonon band phonon DOS
• dielectric function
• Born-Oppenheimer MD results

Quantum ESPRESSO GUI (other than the basic functions)

• Effective Screening Medium (ESM) method
• ESM-RISM method
• Car-Parrinello MD
• Nudged Elastic Band (NEB) method result display

OpenMX 

• OpenMX GUI
• simple setting (preset)
• input file creation, execution
• output file reading
• structure optimization animation
• electron density point charge
• band structure, DOS, PDOS, Fermi surface

FDMNES GUI

• FDMNES GUI
• input file creation, execution
• output file reading
• XANES spectrum
• BoltzTraP analysis function
• Seebeck coefficient, electrical conductivity, electron thermal conductivity
• power factor, dimensionless performance index
• Phonopy analysis function
• Creating a crystal structure
• Creating a super cell
• Creating a slab model (automatic-manual mode)
• The creation of nano-cluster
• Conversion between conventional ⇔ primitive cell
• Automatic setting of the k-point path of the band diagram

Job management function

• Automatic scheduling of local job
• Remote job

Modeling capabilities

• Substitution of functional groups, the rotation of the substructure, generation aromatic ring
• Automatic addition of a hydrogen atom, automatic generation bond
• Conversion between the coordinates of the XYZ⇔Z-Matrix
• Creating a molecular cluster · N monomer (partial copy, paste)
• Simple structure optimization using a molecular force field (clean)
• Conformational search using the Balloon
• Input of molecular structure by SMILES
• Changes in density relocation molecules considering periodic boundary

Presentation function

• Three views display
• 3D printer output (OpenSCAD)
• Creating a GIF animation, ray tracing (POV-Ray)
• Display for patent application materials

Molecular shape analysis function

• Molecular surface area, volume, Tamagokatachido, aspect ratio, the calculation of the radius of gyration
• Calculation of Sterimol parameters
• Point group analysis (visualization of the detection and symmetry operations of the point group)

Supported file format

• PDB, MOL, SDF, XYZ, CAR, MOLDA, Biograph, P2N format
• CIF, MOL2 format