Utils.Symmetrizers.gromacs_symmetrizer module

Description

This module defines the ParaMol.Utils.Symmetrizers.gromacs_symmetrizer.GromacsSymmetrizer used to handle GROMACS files.

class ParaMol.Utils.Symmetrizers.gromacs_symmetrizer.GromacsSymmetrizer(top_file, xyz=None)

Bases: ParaMol.Utils.Symmetrizers.symmetrizer.Symmetrizer

ParaMol class that implements methods to symmetrize the ParaMol Force Field so that it respects GROMACS atom-types.

Parameters

  • top_file (str) – GROMACS prmtop file

  • xyz (str or array, optional) – If provided, the coordinates and unit cell dimensions from the provided GROMACS crd file will be loaded into the molecule, or the coordinates will be loaded from the coordinate array.