Alternatives and similar repositories for enspara:

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

• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• KULL-Centre / CALVADOS
  ☆49Updated this week
• choderalab / qmlify
  ☆43Updated 3 years ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated 2 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 2 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 years ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆27Updated 5 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…
  ☆52Updated 10 months ago
• openmm / openmm_workshops
  ☆33Updated 6 months ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 2 years ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• pstansfeld / MemProtMD
  ☆33Updated 2 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆54Updated 2 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆87Updated 6 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆69Updated last month
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆35Updated last week
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆32Updated last week
• maccallumlab / martini_openmm
  ☆53Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 2 weeks ago
• MDAnalysis / MDAKits
  The MDAnalysis Toolkits Registry
  ☆17Updated this week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆23Updated 3 months ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆38Updated 6 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year