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lammps-tool

Here are 6 public repositories matching this topic...

jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

molecular-dynamics open-science coarse-grained-molecular-dynamics lammps amber opls force-fields molecule-builder molecule-editor lammps-script-creator lammps-data lammps-tool

Updated Oct 26, 2024
Python

GeordyJ / log_lammps_reader

Log LAMMPS Reader is a high-performance Rust library and Python extension for reading LAMMPS log files and converting them into DataFrames using the Polars library. This project leverages PyO3 to create a Python module that interfaces with Rust code, ensuring both speed and efficiency.

lammps lammps-tool polars-dataframe

Updated Nov 5, 2024
Rust

zhenyuwei99 / lmp_str.jl

molecule builder for LAMMPS in Julia

julia lammps md-simulation lammps-tool julia-pkg

Updated Dec 18, 2020
Julia

JovinRyan / OpenLAMMPSToolbox

A CLI tool for Molecular Dynamics pre- and post-processing, Meant to be used with Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).

molecular-dynamics atomistic-modelling lammps-tool

Updated Nov 11, 2024
C++

Compizfox / Lampshade

Configuration-driven Python wrapper around LAMMPS for more convenient batch submission of simulation jobs

molecular-dynamics slurm lammps lammps-tool

Updated May 16, 2022
Python

KyQiao / logReader

A LAMMPS log reader

lammps lammps-tool

Updated Jul 22, 2021
C++

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