Alternatives and similar repositories for feflow

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

• OpenFreeEnergy / konnektor
  Algorithms for various Network Layouts and Tooling for planning FE Calculations
  ☆19Updated this week
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆28Updated 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
  ☆30Updated last year
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated last week
• drazen-petrov / SMArt
  ☆28Updated 2 weeks ago
• fjclark / red
  Robust Equilibration Detection
  ☆22Updated last month
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆28Updated 3 weeks ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 4 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆20Updated last month
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆20Updated 3 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆23Updated last month
• openmm / openmm_workshops
  ☆35Updated 8 months ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆25Updated last month
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 10 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆26Updated 5 months ago
• alchemistry / alchemtest
  the simple alchemistry test set
  ☆9Updated 5 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆31Updated 2 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 9 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 months ago
• MDAnalysis / MDAKits
  The MDAnalysis Toolkits Registry
  ☆17Updated last week
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 5 months ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆31Updated 2 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year