Alternatives and similar repositories for openmm-torch

Users that are interested in openmm-torch are comparing it to the libraries listed below

• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆121Updated last month
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆180Updated 6 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆242Updated 2 months ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 7 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆193Updated last year
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆156Updated 2 weeks ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆285Updated 2 weeks ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆318Updated this week
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆208Updated 2 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆177Updated 3 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆355Updated last week
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆119Updated last week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆265Updated 2 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆93Updated 5 months ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 6 months ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆172Updated last week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆219Updated last month
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆88Updated 6 months ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆118Updated last week
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆121Updated 2 years ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆63Updated 3 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆226Updated last month
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆109Updated last month
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆155Updated 2 weeks ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆101Updated last week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆238Updated 2 months ago
• isayevlab / AIMNet2
  ☆147Updated 11 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆136Updated 2 weeks ago