schrodinger.application.desmond.packages.msys.vdw module

schrodinger.application.desmond.packages.msys.vdw.count_overrides(nb)

return the number of pairwise nonbonded interactions which are affected by the overrides in the given term table.

schrodinger.application.desmond.packages.msys.vdw.duplicate_overrides(nb, pdict)

schrodinger.application.desmond.packages.msys.vdw.add_override(nb, **params)

schrodinger.application.desmond.packages.msys.vdw.apply_override(nb, sel1, sel2, p)

schrodinger.application.desmond.packages.msys.vdw.Override(mol, sel1, sel2, **params)

override the nonbonded interaction for selections sel1 and sel2 with the given keyword parameters.

schrodinger.application.desmond.packages.msys.vdw.combine_arithmetic_geometric(pi, pj)

schrodinger.application.desmond.packages.msys.vdw.combine_geometric(pi, pj)

schrodinger.application.desmond.packages.msys.vdw.Scale(mol, sel1, sel2, scale_sigma, scale_epsilon)

scale the sigma and epsilon interaction for selections s1 and s2 with the given keyword parameters.