Alternatives and similar repositories for resp

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

• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 5 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 3 weeks ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆40Updated 2 years ago
• openmm / openmm_workshops
  ☆43Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆34Updated 5 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆35Updated 2 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated this week
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 3 months ago
• drazen-petrov / SMArt
  ☆31Updated last week
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated 2 weeks ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 6 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆42Updated last month
• choderalab / qmlify
  ☆44Updated 3 years ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆46Updated 11 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆50Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆30Updated 4 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆43Updated 2 months ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆40Updated 2 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆46Updated 4 years ago
• otayfuroglu / deepQM
  ☆29Updated 9 months ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆35Updated 3 weeks ago