vermouth.processors.apply_posres module

class vermouth.processors.apply_posres.ApplyPosres(selector, force_constant, functype=1, ifdef='POSRES')[source]

Bases: Processor

run_molecule(molecule)[source]
vermouth.processors.apply_posres.apply_posres(molecule, selector, atomnames, force_constant, functype=1, ifdef='POSRES')[source]

Apply position restraint interactions to a molecule. Position restraints are written as a constant to be processed by gmx grompp from a default force constant.

molecule: vermouth.molecule.Molecule

molecule to which to apply position restraints

selector: vermouth.selector

selector to use for node selection for interaction application

atomnames: str

name of target atom to use in selector

force_constant: int

default force constant to be used

functype: int

gromacs function type for position restraint

ifdef: str

ifdef statement for interaction meta