Alternatives and similar repositories for enspara

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

• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆78Updated 3 weeks ago
• KULL-Centre / CALVADOS
  ☆74Updated last week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• maccallumlab / meld
  Modeling with limited data
  ☆59Updated 3 months ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆58Updated 9 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated 2 weeks ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆74Updated 2 weeks ago
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆80Updated last month
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 9 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆69Updated 8 months ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆29Updated 3 months ago
• maccallumlab / martini_openmm
  ☆56Updated 2 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆86Updated 3 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• choderalab / qmlify
  ☆44Updated 3 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 4 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆63Updated 9 months ago
• openmm / openmm_workshops
  ☆39Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 4 months ago
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆78Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆66Updated 4 years ago
• tiwarylab / alphafold2rave
  ☆69Updated last year
• ADicksonLab / wepy
  Weighted Ensemble simulation framework in Python
  ☆58Updated 2 weeks ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆36Updated last week