Alternatives and similar repositories for propkatraj:

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

• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 9 months ago
• choderalab / qmlify
  ☆42Updated 2 years ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated this week
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 3 weeks ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆51Updated 3 weeks ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆57Updated 11 months ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆50Updated 3 weeks ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆20Updated 5 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆41Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆33Updated this week
• Lucy-Forrest-Lab / HDXer
  HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…
  ☆19Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆29Updated 5 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 3 weeks ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆31Updated 2 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 years ago
• RPirie96 / RGMolSA
  ☆33Updated 10 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆66Updated last month
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆39Updated last week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆22Updated last month
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆42Updated 3 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆26Updated 8 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆73Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 10 months ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 5 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆63Updated last month
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆15Updated 4 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago