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 data2xmovie convert a data file to a snapshot that xmovie can viz 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 lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz lmp2traj convert LAMMPS output to contour, density profiles lmp2vmd tools for visualizing and analyzing LAMMPS data with VMD matlab MatLab scripts for post-processing LAMMPS output micelle2d create a data file of small lipid chains in solvent msi2lmp use Accelrys Insight code to setup LAMMPS input phonon post-process output of the fix phonon command 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 vim add-ons to VIM editor for editing LAMMPS input scripts xmovie a quick/simple viz package (2d projections of 3d) 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.