Alternatives and similar repositories for pytraj

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

• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆184Updated 4 months ago
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆162Updated 2 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆193Updated 2 years ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆244Updated last week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆329Updated last year
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆272Updated 2 months ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆209Updated last week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆289Updated 3 months ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 7 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆127Updated 3 months ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆135Updated this week
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆111Updated 3 months ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆136Updated 6 years ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆232Updated this week
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆377Updated last week
• tubiana / TTClust
  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
  ☆126Updated last year
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆96Updated 2 years ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆232Updated last month
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated 2 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆167Updated 5 months ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆343Updated 3 weeks ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆312Updated 2 weeks ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆183Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆174Updated 2 weeks ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆164Updated last month
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆237Updated this week
• avirshup / py3dmol
  ☆133Updated 9 years ago
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated 2 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆130Updated 3 years ago