choderalab / openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
☆263Updated last month
Alternatives and similar repositories for openmmtools:
Users that are interested in openmmtools are comparing it to the libraries listed below
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆282Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆335Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆246Updated 5 months ago
- the simple alchemistry library☆208Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆193Updated 3 weeks ago
- Force fields produced by the Open Force Field Initiative☆148Updated 3 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆229Updated 4 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆285Updated last year
- Collective variables library for molecular simulation and analysis programs☆218Updated this week
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆136Updated 5 months ago
- Tinker: Software Tools for Molecular Design☆138Updated 2 weeks ago
- Describe and apply transformation on molecular structures and topologies☆108Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆131Updated last month
- OFFICIAL: AnteChamber PYthon Parser interfacE☆221Updated 2 months ago
- Conversion tool for molecular simulations☆194Updated 9 months ago
- ANI-1 neural net potential with python interface (ASE)☆221Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆125Updated 9 months ago
- HTMD: Programming Environment for Molecular Discovery☆265Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆391Updated this week
- Experiments with expanded ensembles to explore chemical space☆190Updated last month
- Experimental and calculated small molecule hydration free energies☆114Updated 2 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆189Updated last month
- molSimplify code☆183Updated this week
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆112Updated 10 months ago
- OpenMM tutorial for the MSBS course☆161Updated this week
- Python interface of cpptraj☆176Updated 2 months ago
- Converts an xyz file to an RDKit mol object☆262Updated last month
- CReM: chemically reasonable mutations framework☆226Updated 2 weeks ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆113Updated 6 years ago