choderalab / openmmtoolsLinks
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
☆283Updated this week
Alternatives and similar repositories for openmmtools
Users that are interested in openmmtools are comparing it to the libraries listed below
Sorting:
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆313Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆350Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆262Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆241Updated last month
- OpenMM plugin to define forces with neural networks☆201Updated 5 months ago
- the simple alchemistry library☆218Updated 3 weeks ago
- Experiments with expanded ensembles to explore chemical space☆192Updated 6 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆314Updated last year
- Force fields produced by the Open Force Field Initiative☆155Updated 3 weeks ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆233Updated last month
- OpenMM tutorial for the MSBS course☆171Updated this week
- HTMD: Programming Environment for Molecular Discovery☆268Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆206Updated last month
- Converts an xyz file to an RDKit mol object☆270Updated 6 months ago
- Biomolecular simulation trajectory/data analysis.☆153Updated this week
- Collective variables library for molecular simulation and analysis programs☆227Updated last week
- Visual Interactive Analysis of Molecular Dynamics☆302Updated last month
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆203Updated this week
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆430Updated last week
- Describe and apply transformation on molecular structures and topologies☆118Updated this week
- High level API for using machine learning models in OpenMM simulations☆118Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆152Updated 3 weeks ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆267Updated 2 weeks ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆129Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆135Updated last month
- Parameter/topology editor and molecular simulator☆431Updated last month
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆322Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆434Updated last week