choderalab / openmmtoolsLinks
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
☆285Updated 2 weeks ago
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…☆354Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆318Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆265Updated 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☆242Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆155Updated last week
- OpenMM plugin to define forces with neural networks☆204Updated 5 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆314Updated last year
- the simple alchemistry library☆219Updated last month
- Collective variables library for molecular simulation and analysis programs☆231Updated 3 weeks ago
- Experiments with expanded ensembles to explore chemical space☆192Updated 6 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆234Updated 2 months ago
- Converts an xyz file to an RDKit mol object☆272Updated 7 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆163Updated 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…☆207Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆267Updated last month
- Visual Interactive Analysis of Molecular Dynamics☆303Updated last week
- HTMD: Programming Environment for Molecular Discovery☆267Updated 2 months ago
- Conversion tool for molecular simulations☆211Updated last year
- ANI-1 neural net potential with python interface (ASE)☆223Updated last year
- Describe and apply transformation on molecular structures and topologies☆118Updated this week
- Biomolecular simulation trajectory/data analysis.☆153Updated 3 weeks ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆203Updated last week
- Tinker: Software Tools for Molecular Design☆144Updated this week
- OpenMM tutorial for the MSBS course☆172Updated this week
- Parameter/topology editor and molecular simulator☆433Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆119Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆436Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆136Updated last week
- Python interface of cpptraj☆181Updated 7 months ago