Alternatives and similar repositories for cpptraj

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

• Amber-MD / pytraj
  Python interface of cpptraj
  ☆184Updated 9 months ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆181Updated last month
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated last week
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆233Updated this week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆274Updated last week
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆96Updated 2 years ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆298Updated 3 weeks ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆221Updated last week
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆365Updated last week
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆126Updated this week
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆141Updated last week
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆236Updated 4 months ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆328Updated 2 weeks ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆150Updated this week
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆207Updated 3 weeks ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆160Updated 2 months ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆132Updated last year
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆321Updated last year
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆213Updated last year
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆115Updated 6 years ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆128Updated 6 years ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆106Updated last week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆161Updated last week
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆156Updated 7 months ago
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆310Updated last week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆69Updated 8 months ago
• project-gemmi / gemmi
  macromolecular crystallography library and utilities
  ☆296Updated 3 weeks ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆211Updated 8 months ago