schrodinger.trajectory.ffstructure module

A wrapper module to ease use of the mmffio library.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.trajectory.ffstructure.FFStructure(parent_st, ff_handle)

A class containing force field information.

atom_total

total number of atoms in the structure

charge

charges of individual atoms in the structure

ffangle

Returns iterator for all angle force filed items

ffbond

Returns iterator for all bond force filed items

ffconstraint

Returns iterator for all constraints

ffdihedral

Returns iterator for all dihedrals

ffexclusion

Returns iterator for all exclusion pairs

ffio_mol_total

total number of ffio molecules in the structure

ffpair

Returns iterator for all pairs

ffpseudo
ffrestraint

Returns iterator for all restraints

ffsite

Returns iterator for all sites

ffvdwtype

Returns iterator for all Van der Waals types

ffvirtual

Returns iterator for all virtual sites

mass

mass of individual atoms in this structure

mol_total

total number of ct molecules in the structure

parent_structure
pseudo_charge

charge of individual pseudo atoms in this structure

pseudo_mass

mass of individual pseudo atoms in this structure (will always be zero) .

total_mass

mass of all atoms in this structure

total_pseudo

total number of pseudo atoms in this structure