mstk.simsys.LammpsExporter

class mstk.simsys.LammpsExporter

LammpsExporter export a non-polarizable System to input files for LAMMPS.

LAMMPS is powerful and flexible. But the input file for LAMMPS is a mess and cannot be handled in an elegant way, especially when there are hybrid functional forms. Here, only limited types of FF (OPLS-AA and SDK-CG) will be considered.

The following potential functions are currently supported:

• LJ126Term

• MieTerm

• HarmonicBondTerm

• HarmonicAngleTerm

• SDKAngleTerm

• OplsDihedralTerm

• PeriodicDihedralTerm

• OplsImproperTerm

In order to run simulation of SDK-CG model, the package CG-SDK should be included when compiling LAMMPS.

Methods

__init__()
export(system, data_out, in_out, **kwargs)	Generate input files for LAMMPS from a system

static export(system, data_out, in_out, **kwargs)

Generate input files for LAMMPS from a system

Parameters:

• system (System) –

• data_out (str) –

• in_out (str) –