Utils.Symmetrizers.charmm_symmetrizer module¶

Description¶

class ParaMol.Utils.Symmetrizers.charmm_symmetrizer.CharmmSymmetrizer(prm_file, psf_file, xyz=None)¶

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

Parameters

top_file (str) – AMBER prmtop file
xyz (str or array, optional) – If provided, the coordinates and unit cell dimensions from the provided CHARMM .CRD file will be loaded into the molecule, or the coordinates will be loaded from the coordinate array

save_parameter_set(output_file)¶

Method that saves the CHARMM parameter file with the current force field parameters of the self._charmm_prm instance

Notes

In order to update the self._charmm_prm instance with the optimal parameters, the method update_term_types_parameters should be run before this one.