Other Features Added to GridMol Version 2.0
- Provide input-file preparation interfaces for computational programs,
such as Gaussian, ADF, Molpro, NWChem, LAMMPS, and Gromacs (Figure
19).92-96. Simple, advanced, and expert input-file
preparation interfaces have been developed for Gaussian software.
- Smiles input-file formats can conveniently transfer between different
file formats.
- Results analysis for the Gaussian package, including job summary,
charge distribution, spectra, and normal-mode vibrational analysis
(Figure 20).