Amino acid based selection of SCF and non-SCF parts of molecular structure in QM/QM mode.
Lennard-Jones (LJ) energy correction.
Geometry optimization including LJ term.
DNA and Protein LJ parameters.
Generic ligand LJ parameter assignment based on MMFF atom types.
LJ parameter storage in external parameter file.
Ligand optimization in QM/QM mode in gas-phase and COSMO.
Flexible-ligand high throughput docking in gas-phase and COSMO.
Export of optimized geometry in PDB file.
CM2 and CM3 charges.
Output of Mulliken, CM2 and CM3 charges in MOL2 file.
Ligand conformation generator for ligand bound to protein.
Langevin and NVT Molecular Dynamics of proteins in gas-phase and COSMO.
64-bit support on Linux platform.