Alternatives and similar repositories for de-forcefields

Users that are interested in de-forcefields are comparing it to the libraries listed below

• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated last year
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated 3 weeks ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 7 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆28Updated this week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• openforcefield / smirnoff-plugins
  Plugins to enable using custom functional forms in SMIRNOFF based force fields
  ☆11Updated 3 weeks ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆14Updated this week
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 3 weeks ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆24Updated 3 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• openmm / openmm_workshops
  ☆37Updated 10 months ago
• OpenFreeEnergy / konnektor
  Algorithms for various Network Layouts and Tooling for planning FE Calculations
  ☆19Updated this week
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆13Updated last year
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆14Updated 6 years ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 3 weeks ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated this week
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last week
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆20Updated 4 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated this week
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 3 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆22Updated 2 months ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆22Updated 10 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆48Updated last month