A new fastrocs mode has been added to generate conformers for use in FastROCS.
All available options in OMEGAclassic mode are now also available in the
pose, rocs, fastrocs, and dense modes.
Four new options, mmff94smod, mmff94smod_NoEstat, mmff94smod_Trunc, and
mmff94smod_Sheff, have been added to the -buildff flag of MakeFraglib.
mmff94smod modifies the torsion interaction parameters of mmff94s
to produce the desired equatorial conformers for monosubstituted cyclohexanes.
mmff94smod_NoEstat includes all mmff94smod terms except Coulomb interactions.
mmff94smod_Trunc excludes both Coulomb interactions and the attractive part of Van
der Waals interactions. mmff94smod_Sheff includes all mmff94smodterms along
with the Sheffield solvation model for calculation of energies.