Function Free Student Professional
File PDB Read/Save Z Z Z
P2N Read/Save Z Z Z
CIF Read/Save Read only Z Z
MOL Read/Save Z Z Z
SDF Read/Save Z Z Z
MOL2 Read/Save Read only Z Z
XYZ Read/Save Z Z Z
CAR Read/Save Z Z Z
MOLDA Read/Save Z Z Z
Biograph Read/Save Z Z Z
Modeling Replace an atom to a substituent Z Z Z
Add hydrogens Z Z Z
Auto-generation of chemical bonds Z Z Z
Clean Z Z Z
Cartesian/Z-matrix conversion Z Z Z
Rotation of a substituent(Partial Rotation) Z Z Z
Build dimer (Partial copy, paste) Z Z Z
Build Aromatic Ring Z Z Z
Conformer search (using Balloon) Z Z Z
Import SMILES Z Z Z
Change Density - Z Z
Pack into PBC Cell - Z Z
View Multi View Z Z Z
Control of camra direction Z Z Z
3D printer (OpenSCAD) Z Z Z
GIF animation Z Z Z
Patent application Z Z Z
Ray tracing (POV-Ray) Z Z Z
Molecular Sphape Analysis Molecular Surface Area & Volume Z Z Z
Aspect ratio/Radius of gyration Z Z Z
Sterimol parameter Z Z Z
Point group analysis (visualization of symmetry) Z Z Z
QM MOPAC interface (input setup/execution) Z Z
Z
*QM package
MOPAC output visualization (Geometry optimization) Z Z
MOPAC output visualization (Molecular orbital) Z Z
MOPAC output visualization (Dipole moment) Z Z
MOPAC output visualization (IR spectrum) Z Z
MOPAC output visualization (IRC) Z Z
CNDO/S interface (input setup/execution) Z Z
CNDO/S output visualization (UV-Vis spectrum) Z Z
Gaussian interface(input setup/execution) - -
Gaussian output visualization (Geometry optimization) - -
Gaussian output visualization (Molecular orbital) - -
Gaussian output visualization (Total electron density) - -
Gaussian output visualization (ESP; Electro static potential) - -
Gaussian output visualization (Dipole moment) - -
Gaussian output visualization (IR, Raman spectra) - -
Gaussian output visualization (UV-Vis spectrum) - -
Gaussian output visualization (NMR spectrum) - -
GAMESS/Firefly interface (input setup/execution) - Z
GAMESS output visualization (Geometry optimization) - Z
GAMESS output visualization (Molecular orbital) - Z
GAMESS output visualization (Total electron density) - Z
GAMESS output visualization (ESP; Electro static potential) - Z
GAMESS output visualization (Dipole moment) - Z
GAMESS output visualization (IR, Raman spectra) - Z
GAMESS output visualization (UV-Vis spectrum) - Z
GAMESS output visualization (NMR spectrum) - Z
NWChem interface (input setup/execution) - Z
NWChem output visualization (Geometry optimization) - Z
NWChem output visualization (Molecular orbital) - Z
NWChem output visualization (Total electron density) - Z
NWChem output visualization (ESP; Electro static potential) - Z
NWChem output visualization (Dipole moment) - Z
NWChem output visualization (IR, Raman spectra) - Z
NWChem output visualization (UV-Vis spectrum) - Z
NWChem output visualization (NMR spectrum) - Z
SMASH interface (input setup) - Z
PIO interface (input setup/execution) - Z
Import Cube file - Z
Symmetrization of molecular coordinates (Correction of numerical error) - Z
Point group input for GAMESS (Extraction of asymmetric unit) - Z
MD Gromacs interface(input setup/execution) - Z
Z
*MD package
Gromacs Trajectory file read - Z
Gromacs output visualization(Energy Plot) - Z
Gromacs output visualization(Radial Distribution Function) - Z
Gromacs output visualization (Mean Square Displacement) - Z
Gromacs output visualization (Root Mean Square Deviation) - Z
Gromacs output visualization (Radius of Gyration) - Z
Gromacs output visualization (Scattering Function) - -
Gromacs output visualization (Static Dielectric Constant) - -
Gromacs output visualization (Shear Viscosity) - -
Gromacs output visualization (Density Profile) - -
Gromacs output visualization (Hildebrand solbulity parameter) - -
Gromacs output visualization (/DPD parameter) - -
Gromacs automatic scaling of density and tempareture - -
LAMMPS interface(input setup/execution) - Z
LAMMPS trajectory file read - Z
LAMMPS output visualization (Energy plot) - Z
LAMMPS output visualization (Radial Distribution Function) - Z
LAMMPS output visualization (Mean Square Displacement) - Z
LAMMPS unequibrium calculation (ElongationEcompression, Temparature control, shear) - -
Amber interface(input setup/execution) - -
Amber coordinates file read - -
Amber trajectory file read - -
LAMMPS output visualization (Energy plot) - -
Modylas interface(input setup/execution) - Z
Modylas coordinates file read - Z
Modylas trajectory file read - Z
Modylas output visualization (Energy plot) - Z
Build simulation cell - Z
Assign AM1-BCC/Gasteiger charge - Z
Assign RESP charge - -
Polymer builder - Z
Interface builder - -
Free energy calculation (Energy representation, BAR) - -
Calculation of average values of thermodynamic quantity - Z
Calculation of BondEAngle time change / Histgram - -
Dissipative particle dynamics (DPD) - -
Solid QE(Quantum ESPRESSO) interface (input setup, execution) - Z
Z
*Solid package
OE execution and visualization of ESM method - -
QE output visualization (Geometry optimization) - Z
QE output visualization (Car-Parrinello MD) - -
QE output visualization (Electron density) - Z
QE output visualization (Lowdin charge) - Z
QE output visualization (Potential energy distribution) - Z
QE output visualization (Band) - Z
QE output visualization (DOS) - Z
QE output visualization (Projected DOS) - Z
QE output visualization (Fermi surface) - Z
QE output visualization (IR, Raman spectra) - Z
QE output visualization (Phonon Band) - Z
QE output visualization (Phonon DOS) - Z
QE output visualization (Dielectric function) - Z
OpenMX Interface (input setup, execution) - Z
OpenMX output visualization (Geometry optimization) - Z
OpenMX output visualization (Electron density) - Z
OpenMX output visualization (Band) - Z
OpenMX output visualization (DOS) - Z
OpenMX output visualization (Fermi surface) - Z
FDMNES interface (input setup/execution) - Z
FDMNES output visualization (XAFS spectrum) - Z
Crystal builder - Z
Cleave plane - -
Insert vacuum - -
Job submission Job scheduler (Local) (MOPAC only) (MOPAC only) Z
Job schejuder (Remote) - - Z
Rescale - - Rescale license only
Add-ons CONFLEX Z Z CONFLEX binary required
Fragment ER interface - - Fragment ER license
DC-DFTB interface - - DC-DFTB license