Alternatives and similar repositories for FEgrow

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

• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆134Updated last week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆65Updated last year
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆58Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆107Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆70Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆82Updated last month
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆74Updated last week
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆93Updated this week
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆35Updated 2 years ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆98Updated last month
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated last week
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆97Updated 2 weeks ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆96Updated 9 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated last month
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆31Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆52Updated 7 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 5 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆25Updated this week