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

The :class:~mstk.forcefield.LinearAngleTerm can be exported, but it will be in the harmonic form. This is only valid when the force constant is large enough to keep the angle nearby 180 degree.

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) –