Alternatives and similar repositories for physical_validation

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

• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 3 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• selimsami / qforce
  ☆61Updated 6 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated last month
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆86Updated this week
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆32Updated 2 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated 4 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆73Updated this week
• openforcefield / qca-dataset-submission
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆35Updated last week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆58Updated 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
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆48Updated last year
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆31Updated 3 weeks 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…
  ☆15Updated 2 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated 4 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆35Updated 8 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated last week
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆35Updated 5 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago