Alternatives and similar repositories for perses

Users that are interested in perses are comparing it to the libraries listed below

• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆192Updated 2 years ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆227Updated last month
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆283Updated last month
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆209Updated this week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆252Updated 5 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆172Updated 3 weeks ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆372Updated this week
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated 2 weeks ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆305Updated 2 months ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆155Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆132Updated 3 weeks ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆104Updated 7 months ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆335Updated 3 weeks ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆127Updated 3 years ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆127Updated last week
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆138Updated this week
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆217Updated 9 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆230Updated this week
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 6 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆145Updated this week
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆225Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 6 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆126Updated last month
• 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…
  ☆217Updated 3 weeks ago
• OpenFreeEnergy / openfe
  The Open Free Energy toolkit
  ☆218Updated this week
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆183Updated 3 months ago
• ADicksonLab / wepy
  Weighted Ensemble simulation framework in Python
  ☆58Updated last week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆71Updated last month