Packmol - Initial configurations for molecular dynamics simulations
☆377May 27, 2026Updated 3 months ago
Alternatives and similar repositories for packmol
Users that are interested in packmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆322Nov 17, 2025Updated 9 months ago
- The future of Packmol☆43Updated this week
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,638Aug 18, 2026Updated last week
- Development version of plumed 2☆516Updated this week
- Quantum chemistry and solid state physics software package☆1,196Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tool to build force field input files for molecular simulation☆207Apr 1, 2026Updated 4 months ago
- An open library for the analysis of molecular dynamics trajectories☆729Aug 19, 2026Updated last week
- Parameter/topology editor and molecular simulator☆453Jul 1, 2026Updated last month
- Public development project of the LAMMPS MD software package☆3,035Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆228Aug 24, 2026Updated last week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- MDAnalysis wrapper around Packmol☆37May 1, 2023Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆410Aug 18, 2026Updated last week
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- NWChem: Open Source High-Performance Computational Chemistry☆622Updated this week
- A hierarchical, component based molecule builder☆222Updated this week
- DFTB+ general package for performing fast atomistic simulations☆434Aug 21, 2026Updated last week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆53Jan 24, 2023Updated 3 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆261May 20, 2026Updated 3 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last week
- Tools for machine learnt interatomic potentials☆51Updated this week
- i-PI: a universal force engine☆318Aug 18, 2026Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆400Aug 22, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- This software is a general purpose classical simulation package. Online documentation available at:☆102Updated this week
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 7 months ago
- Semiempirical Extended Tight-Binding Program Package☆837Aug 17, 2026Updated last week
- PyTorch Autodiff DFT-D4 Implementation.☆25Aug 17, 2026Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆352Jun 16, 2026Updated 2 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆361Jul 7, 2026Updated last month
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,961Updated this week
- Compute neighbor lists for atomistic systems☆85Aug 7, 2026Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆180Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/…☆957Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆278Updated this week
- Parsers and algorithms for computational chemistry logfiles☆424Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,217Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆81May 28, 2026Updated 3 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated last month
- Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, …☆260Updated this week