/python-for-lammps

Python scripts for dealing with molecular dynamics script for LAMMPS

Primary LanguagePython

Python scripts for dealing with molecular dynamics simulations

Scripts for manipulating LAMMPS data files and import them with python.

Currently, there are script to read and write a data file, replicate a system (for example a system with bonds that the LAMMPS'replicate command canno't deal with, and a script to solvate a stucture).

These scripts are in development and may not work properly for what you want to do, if its the case just raise an issue.