choderalab / openmmtoolsLinks
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
☆282Updated last month
Alternatives and similar repositories for openmmtools
Users that are interested in openmmtools are comparing it to the libraries listed below
Sorting:
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆348Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆310Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆260Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated 2 years ago
- OpenMM plugin to define forces with neural networks☆200Updated 4 months ago
- the simple alchemistry library☆217Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆307Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆239Updated 3 weeks ago
- Force fields produced by the Open Force Field Initiative☆151Updated this week
- Experiments with expanded ensembles to explore chemical space☆192Updated 5 months ago
- Collective variables library for molecular simulation and analysis programs☆227Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆231Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆160Updated this week
- OpenMM tutorial for the MSBS course☆166Updated this week
- Converts an xyz file to an RDKit mol object☆272Updated 5 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆204Updated last month
- HTMD: Programming Environment for Molecular Discovery☆269Updated 3 weeks ago
- Conversion tool for molecular simulations☆205Updated last year
- Visual Interactive Analysis of Molecular Dynamics☆299Updated last month
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆425Updated last week
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- Describe and apply transformation on molecular structures and topologies☆115Updated this week
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆202Updated last week
- High level API for using machine learning models in OpenMM simulations☆114Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆172Updated last month
- Tinker: Software Tools for Molecular Design☆142Updated 2 weeks ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆128Updated last year
- Python interface of cpptraj☆181Updated 5 months ago
- LiveCoMS GROMACS Tutorials Paper☆119Updated 6 years ago