====== LocalSCF 2.0 Rev. 2007.06.29 ====== \\ * ###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.### \\ \\