Alternatives and similar repositories for enspara

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

• KULL-Centre / CALVADOS
  ☆78Updated last month
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆80Updated last week
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆65Updated 11 months ago
• maccallumlab / meld
  Modeling with limited data
  ☆59Updated 5 months ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆75Updated last month
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆81Updated 2 months ago
• maccallumlab / martini_openmm
  ☆58Updated 2 years ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆58Updated 11 months ago
• pstansfeld / MemProtMD
  ☆45Updated 3 weeks ago
• ADicksonLab / wepy
  Weighted Ensemble simulation framework in Python
  ☆58Updated last week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆71Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆89Updated 4 months ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆112Updated last year
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 10 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆63Updated last year
• openmm / openmm_workshops
  ☆39Updated last year
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆66Updated 4 years ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆29Updated 5 months ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated last month
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated 2 years ago
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆78Updated 3 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated 3 weeks ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆68Updated 4 years ago
• tiwarylab / alphafold2rave
  ☆69Updated last year
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆64Updated last year
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆31Updated last year
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆62Updated 3 weeks ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year