Flexible storage of chemical topology for molecular simulation
☆70May 18, 2026Updated last week
Alternatives and similar repositories for gmso
Users that are interested in gmso 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 package for atom-typing as well as applying and disseminating forcefields☆142May 18, 2026Updated last week
- A hierarchical, component based molecule builder☆215May 18, 2026Updated last week
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93May 19, 2026Updated last week
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 8 months ago
- 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.
- Force fields produced by the Open Force Field Initiative☆185Updated this week
- Physical validation of molecular simulations☆65Apr 6, 2026Updated last month
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 4 months ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17May 18, 2026Updated last week
- Sample molecular simulation workflows using a MoSDeF and community tools☆17Jul 19, 2022Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66Updated this week
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated last month
- 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.
- Python interface for Enhanced Monte Carlo (EMC)☆23Apr 27, 2026Updated 3 weeks ago
- Automated tools for submitting molecules to QCFractal☆26May 14, 2026Updated last week
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22May 18, 2026Updated last week
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Apr 21, 2026Updated last month
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 7 months ago
- 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.
- ☆11Apr 16, 2021Updated 5 years ago
- A lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆40May 19, 2026Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆271Apr 16, 2026Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆26Jul 19, 2021Updated 4 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆22Apr 27, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Builder for molecular systems☆17Feb 3, 2026Updated 3 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆19May 18, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆324Jan 7, 2026Updated 4 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆301Feb 12, 2026Updated 3 months ago
- ☆16May 11, 2016Updated 10 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆20Mar 24, 2026Updated 2 months ago