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The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Created
2017-04-01
4,969 commits to main branch, last one 5 days ago
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Created
2014-10-19
1,741 commits to main branch, last one 6 days ago
Experiments with expanded ensembles to explore chemical space
Created
2014-11-24
3,844 commits to main branch, last one 2 months ago
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Created
2013-10-22
3,094 commits to master branch, last one 2 years ago
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
Created
2024-04-10
217 commits to main branch, last one 5 days ago
a python package for the interfacial analysis of molecular simulations
Created
2017-02-23
557 commits to master branch, last one 2 months ago
Python Suite for Advanced General Ensemble Simulations
Created
2020-09-05
578 commits to main branch, last one 2 months ago
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Created
2020-05-15
3,552 commits to main branch, last one 5 days ago
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
Created
2020-06-08
97 commits to master branch, last one about a year ago
A physical property evaluation toolkit from the Open Forcefield Consortium.
Created
2019-01-31
1,592 commits to main branch, last one 13 days ago
Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
Created
2023-03-25
88 commits to main branch, last one 8 months ago