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LAMMPS pre- and post-processing tools
This directory contains several stand-alone tools for creating LAMMPS
input files and massaging LAMMPS output data. Instructions on how to
use the tools are discussed in the "Additional Tools" section of the
LAMMPS documentation.
Tools that are single source files in this directory have additional
comments that may be useful at the top of the source file. Tools that
reside in their own sub-directories have README files you should look
at.
These are the included tools:
amber2lmp python scripts for using AMBER to setup LAMMPS input
binary2txt convert a LAMMPS dump file from binary to ASCII text
ch2lmp convert CHARMM files to LAMMPS input
chain create a data file of bead-spring chains
colvars post-process output of the fix colvars command
createatoms generate lattices of atoms within a geometry
drude create Drude core/electron atom pairs in a data file
eam_database one tool to generate EAM alloy potential files
eam_generate 2nd tool to generate EAM alloy potential files
eff scripts for working with the eFF (electron force field)
emacs add-ons to EMACS editor for editing LAMMPS input scripts
fep scripts for free-energy perturbation with USER-FEP pkg
i-pi Python wrapper for performing path-integral MD (PIMD)
ipp input pre-processor Perl tool for creating input scripts
kate add-ons to Kate editor for editing LAMMPS input scripts
lmp2arc convert LAMMPS output to Accelrys Insight format
lmp2cfg convert LAMMPS output to CFG files for AtomEye viz
matlab MatLab scripts for post-processing LAMMPS output
micelle2d create a data file of small lipid chains in solvent
moltemplate Moltemplate builder program
msi2lmp use Accelrys Insight code to setup LAMMPS input
phonon post-process output of the fix phonon command
polybond Python tool for programmable polymer bonding
pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
python Python scripts for post-processing LAMMPS output
reax Tools for analyzing output of ReaxFF simulations
smd convert Smooth Mach Dynamics triangles to VTK
vim add-ons to VIM editor for editing LAMMPS input scripts
xmgrace a collection of scripts to generate xmgrace plots
For tools that are single C, C++, or Fortran files, a Makefile for
building them is included in this directory. You may need to edit it
for the compilers and paths on your system.
For tools in their own sub-directories, see their README file for info
on how to build and use it.
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