62 lines
3.7 KiB
Plaintext
62 lines
3.7 KiB
Plaintext
LAMMPS pre- and post-processing tools
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This directory contains several stand-alone tools for creating LAMMPS
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input files and massaging LAMMPS output data. Instructions on how to
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use the tools are discussed in the "Additional Tools" section of the
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LAMMPS documentation.
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Tools that are single source files in this directory have additional
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comments that may be useful at the top of the source file. Tools that
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reside in their own sub-directories have README files you should look
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at.
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These are the included tools:
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amber2lmp python scripts for using AMBER to setup LAMMPS input
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binary2txt convert a LAMMPS dump file from binary to ASCII text
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ch2lmp convert CHARMM files to LAMMPS input
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chain create a data file of bead-spring chains
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coding_standard python scripts to detect and fix some LAMMPS conventions
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colvars post-process output of the fix colvars command
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createatoms generate lattices of atoms within a geometry
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drude create Drude core/electron atom pairs in a data file
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eam_database one tool to generate EAM alloy potential files
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eam_generate 2nd tool to generate EAM alloy potential files
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eff scripts for working with the eFF (electron force field)
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emacs add-ons to EMACS editor for editing LAMMPS input scripts
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fep scripts for free-energy perturbation with FEP pkg
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i-pi Python wrapper for performing path-integral MD (PIMD)
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ipp input pre-processor Perl tool for creating input scripts
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kate add-ons to Kate editor for editing LAMMPS input scripts
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lmp2arc convert LAMMPS output to Accelrys Insight format
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lmp2cfg convert LAMMPS output to CFG files for AtomEye viz
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magic patterns to detect LAMMPS files with the file(1) command
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matlab MatLab scripts for post-processing LAMMPS output
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micelle2d create a data file of small lipid chains in solvent
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moltemplate Instructions for installing the Moltemplate builder program
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msi2lmp use Accelrys Insight code to setup LAMMPS input
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offline Scripts for building LAMMPS when offline
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phonon post-process output of the fix phonon command
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polybond Python tool for programmable polymer bonding
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pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
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python Python scripts for post-processing LAMMPS output
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regression-tests Python script to run regression tests using the example input
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replica tool to reorder LAMMPS replica trajectories according to temperature
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singularity Singularity container descriptions suitable for LAMMPS development
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smd convert Smooth Mach Dynamics triangles to VTK
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spin perform a cubic polynomial interpolation of a GNEB MEP
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stl_bin2txt convert binary STL files to ASCII
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swig Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface
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tabulate Python scripts to generate tabulated potential files for LAMMPS
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tinker2lmp.py convert Tinker input files to LAMMPS input files
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valgrind suppression files for use with valgrind's memcheck tool
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vim add-ons to VIM editor for editing LAMMPS input scripts
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xmgrace a collection of scripts to generate xmgrace plots
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For tools that are single C, C++, or Fortran files, a Makefile for
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building them is included in this directory. You may need to edit it
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for the compilers and paths on your system.
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For tools in their own sub-directories, see their README file for info
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on how to build and use it.
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