Alternatives and similar repositories for openff-sage

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

• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated 2 weeks ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆26Updated last year
• drazen-petrov / SMArt
  ☆30Updated 3 weeks ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 6 months ago
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆14Updated last year
• PodewitzLab / PyConSolv
  ☆27Updated 6 months ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆58Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆19Updated this week
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 4 months ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 11 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 4 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 4 months ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆33Updated 2 months ago
• Abdelazim-Abdelgawwad / easyPARM
  easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…
  ☆31Updated last week
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆15Updated last week
• Honza-R / mopac-ml
  MOPAC wrapper providing the PM6-ML correction
  ☆21Updated 6 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆18Updated 3 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 3 years ago