Alternatives and similar repositories for pymbar

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

• alchemistry / alchemlyb
  the simple alchemistry library
  ☆216Updated this week
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆344Updated this week
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated last year
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆306Updated last month
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆279Updated 2 weeks ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆203Updated last year
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆128Updated last year
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆238Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆151Updated 2 months ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆227Updated this week
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆301Updated last year
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆229Updated 2 weeks ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆142Updated last month
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆180Updated 5 months ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆199Updated 4 months ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆165Updated this week
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆155Updated last month
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆111Updated 2 weeks ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆427Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆115Updated last week
• hjkgrp / molSimplify
  molSimplify code
  ☆190Updated 2 weeks ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆151Updated 6 months ago
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated this week
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆202Updated 3 weeks ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆321Updated 4 years ago