Alternatives and similar repositories for alchemical-best-practices:

Users that are interested in alchemical-best-practices are comparing it to the libraries listed below

• choderalab / qmlify
  ☆43Updated 3 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆64Updated this week
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆92Updated 3 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated this week
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆76Updated 8 months ago
• maccallumlab / martini_openmm
  ☆52Updated last year
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 years ago
• qusers / qligfep
  ☆48Updated 2 weeks ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated last month
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆34Updated 7 months ago
• openforcefield / protein-ligand-benchmark-livecoms
  ☆21Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆47Updated last year
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 6 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 10 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆42Updated 2 weeks ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆35Updated 2 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
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆45Updated 4 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated last month
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 9 months ago
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆32Updated this week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 4 years ago