gen_lmpin

Usage

cg_spica gen_lmpin [-data <datafile>] [-parm <parmfile>] [-output <output>] [-pspica]

Description

gen_lmpin generates a LAMMPS input file for MD simulations with the NPT ensemble using SPICA or pSPICA. This program requires LAMMPS data and parameter files that can be generated as DATA.FILE and PARM.FILE by setup_lmp, respectively. The pressure coupling scheme is given based on simulation box symmetry.

The generated input file by this command is useful to start CG-MDs using SPICA or pSPICA. However, before running your CG-MD, please check the simulation settings in the file yourself.

Example

cg_spica gen_lmpin

DATA.FILE PARM.FILE

in.lammps

Optional args

-data <datafile> (DATA.FILE)

LAMMPS data file generated by setup_lmp

-parm <parmfile> (PARM.FILE)

LAMMPS parmeter file generated by setup_lmp

-output <string> (in.lammps)

Output LAMMPS input file name

-pspica (off)

Generate a LAMMPS input file for pSPICA