mstk.simsys.NamdExporter

class mstk.simsys.NamdExporter

NamdExporter export a System to input files for NAMD.

The following potential functions are currently supported:

• LJ126Term

• HarmonicBondTerm

• HarmonicAngleTerm

• OplsDihedralTerm

• PeriodicDihedralTerm

• HarmonicImproperTerm

• DrudeTerm

The OplsImproperTerm can be exported, but it will be in the harmonic form. Usually it is acceptable if the improper to be described is planer and quite rigid.

Methods

__init__()
export(system, pdb_out, psf_out, prm_out, ...)	Generate input files for NAMD from a system

static export(system, pdb_out, psf_out, prm_out, **kwargs)

Generate input files for NAMD from a system

Parameters:

• system (System) –

• pdb_out (str or None) –

• psf_out (str or None) –

• prm_out (str or None) –