Alternatives and similar repositories for resp

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

• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 weeks ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated this week
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• drazen-petrov / SMArt
  ☆29Updated 2 weeks ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 2 months ago
• openmm / openmm_workshops
  ☆38Updated 11 months 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
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆34Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 3 weeks ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 4 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆101Updated this week
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated 10 months ago
• openforcefield / protein-ligand-benchmark-livecoms
  ☆22Updated 2 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆75Updated this week
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 3 years ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆29Updated last month
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆68Updated 2 months ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆44Updated 6 months ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆40Updated 3 weeks ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 3 years 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
  ☆37Updated 2 years ago