Alternatives and similar repositories for smirnoff99Frosst

Users that are interested in smirnoff99Frosst are comparing it to the libraries listed below

• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 4 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 4 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 5 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated last month
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated this week
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆34Updated last week
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 2 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆78Updated 2 weeks ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 weeks ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆22Updated 4 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆34Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 7 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆41Updated 2 weeks ago
• openforcefield / openforcefield-forcebalance
  Optimization of OpenFF parameters using ForceBalance and QCArchive
  ☆12Updated 4 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• openforcefield / qca-dataset-submission
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆35Updated last 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…
  ☆55Updated last year
• openmm / openmm_workshops
  ☆39Updated last year
• drazen-petrov / SMArt
  ☆30Updated 2 months ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆18Updated 2 weeks ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆14Updated last week