Alternatives and similar repositories for ambertools-feedstock

Users that are interested in ambertools-feedstock are comparing it to the libraries listed below

• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆59Updated 7 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆59Updated this week
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆59Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆40Updated last month
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• samuelmurail / gromacs_py
  Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…
  ☆47Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 3 years ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆28Updated last month
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated last month
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated 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
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆55Updated 7 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 2 weeks ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆40Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆30Updated last year
• openforcefield / protein-ligand-benchmark-livecoms
  ☆22Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆41Updated 11 months ago
• otayfuroglu / deepQM
  ☆28Updated 3 months ago
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆59Updated last week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆27Updated 8 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated last week
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated last month
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last month
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆22Updated last month