choderalab / openmmtoolsLinks
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
☆306Updated 2 months ago
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)☆337Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆373Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆284Updated 2 months ago
- the simple alchemistry library☆228Updated this week
- OpenMM plugin to define forces with neural networks☆218Updated 9 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆192Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆327Updated last year
- Force fields produced by the Open Force Field Initiative☆173Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆252Updated 6 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆241Updated 6 months ago
- OpenMM tutorial for the MSBS course☆178Updated this week
- Experiments with expanded ensembles to explore chemical space☆196Updated last month
- Biomolecular simulation trajectory/data analysis.☆162Updated 3 weeks ago
- HTMD: Programming Environment for Molecular Discovery☆268Updated 3 weeks ago
- Visual Interactive Analysis of Molecular Dynamics☆315Updated this week
- Collective variables library for molecular simulation and analysis programs☆235Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆277Updated 2 weeks ago
- Converts an xyz file to an RDKit mol object☆288Updated 11 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆443Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆217Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆175Updated this week
- Parameter/topology editor and molecular simulator☆442Updated 3 months ago
- Describe and apply transformation on molecular structures and topologies☆128Updated 2 weeks ago
- Conversion tool for molecular simulations☆216Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆460Updated this week
- Experimental and calculated small molecule hydration free energies☆128Updated 3 years ago
- CReM: chemically reasonable mutations framework☆255Updated this week
- High level API for using machine learning models in OpenMM simulations☆134Updated this week
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year