Alternatives and similar repositories for openff-nagl

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

• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated this week
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆14Updated last week
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆31Updated this week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated 2 weeks ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆41Updated 2 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• 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
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆24Updated last month
• OpenFreeEnergy / konnektor
  Algorithms for various Network Layouts and Tooling for planning FE Calculations
  ☆19Updated 2 weeks ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 3 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated last month
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆13Updated last year
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 10 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆78Updated 2 weeks ago
• drazen-petrov / SMArt
  ☆30Updated 2 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 10 months ago
• OpenFreeEnergy / gufe
  core data models of the Open Free Energy ecosystem
  ☆39Updated last week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 10 months ago
• openmm / openmm_workshops
  ☆39Updated last year
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆25Updated 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
  ☆33Updated 4 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆22Updated last week
• bio-phys / asyncmd
  asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…
  ☆19Updated 2 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openforcefield / openforcefield-forcebalance
  Optimization of OpenFF parameters using ForceBalance and QCArchive
  ☆12Updated 4 years ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆56Updated 9 months ago