forked from lijiext/lammps
2e6a0112d3
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| .. | ||
| amber2lmp | ||
| ch2lmp | ||
| cmake | ||
| coding_standard | ||
| colvars | ||
| createatoms | ||
| drude | ||
| eam_database | ||
| eam_generate | ||
| eff | ||
| emacs | ||
| fep | ||
| i-pi | ||
| ipp | ||
| kate | ||
| lammps-shell | ||
| lmp2arc | ||
| lmp2cfg | ||
| matlab | ||
| mesont | ||
| moltemplate | ||
| msi2lmp | ||
| offline | ||
| phonon | ||
| polybond | ||
| pymol_asphere | ||
| python | ||
| reax | ||
| replica | ||
| singularity | ||
| smd | ||
| spin/interpolate_gneb | ||
| swig | ||
| valgrind | ||
| vim | ||
| xmgrace | ||
| Makefile | ||
| README | ||
| binary2txt.cpp | ||
| chain.f | ||
| def.chain | ||
| def.chain.ab | ||
| def.micelle2d | ||
| magic | ||
| micelle2d.f | ||
README
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 cmake tools and scripts for use with CMake coding_standard python scripts to detect and fix some LAMMPS conventions 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 lammps-shell LAMMPS executable enhanced for interactive use lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz magic patterns to detect LAMMPS files with the file(1) command matlab MatLab scripts for post-processing LAMMPS output mesont Tools for use with the USER-MESONT package micelle2d create a data file of small lipid chains in solvent moltemplate Instructions for installing the Moltemplate builder program msi2lmp use Accelrys Insight code to setup LAMMPS input offline Scripts for building LAMMPS when offline 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 replica tool to reorder LAMMPS replica trajectories according to temperature singularity Singularity container descriptions suitable for LAMMPS development smd convert Smooth Mach Dynamics triangles to VTK spin perform a cubic polynomial interpolation of a GNEB MEP swig Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface valgrind suppression files for use with valgrind's memcheck tool 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.