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
  ☆75Updated last year
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆86Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆132Updated last week
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated this week
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆91Updated last week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• molecularinformatics / roshambo
  ☆76Updated 7 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated this week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 2 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 10 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆66Updated last year
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆59Updated last year
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆82Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆65Updated 3 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆78Updated 10 months ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆29Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆61Updated 2 weeks ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• maccallumlab / martini_openmm
  ☆54Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 8 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 2 months ago