Alternatives and similar repositories for RESP2:

Users that are interested in RESP2 are comparing it to the libraries listed below

• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆18Updated 3 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• duartegroup / metallicious
  ☆16Updated 3 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆63Updated this week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated last month
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 4 years ago
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆13Updated last year
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆44Updated 6 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
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆29Updated 5 years ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated this week
• 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 9 months ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 5 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• openmm / openmm_workshops
  ☆32Updated 5 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 7 months ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆27Updated 2 years ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated this week
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆18Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 8 months ago