Alternatives and similar repositories for openff-recharge

Users that are interested in openff-recharge are comparing it to the libraries listed below

• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆45Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated 3 weeks ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 6 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 5 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated last year
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆55Updated 2 weeks ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆32Updated last week
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆15Updated this week
• drazen-petrov / SMArt
  ☆30Updated last week
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 3 months ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆19Updated last week
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆48Updated last week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• OpenFreeEnergy / gufe
  core data models of the Open Free Energy ecosystem
  ☆40Updated this week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆42Updated last month
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆17Updated 3 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆14Updated last year
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated 3 months ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆33Updated 3 weeks ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 4 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆25Updated 3 months ago
• MobleyLab / benchmarkff
  Compare optimized geometries and energies from various force fields with respect to a QM reference.
  ☆13Updated 4 years ago