Other Features Added to GridMol Version 2.0
  1. 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.
  2. Smiles input-file formats can conveniently transfer between different file formats.
  3. Results analysis for the Gaussian package, including job summary, charge distribution, spectra, and normal-mode vibrational analysis (Figure 20).