Alternatives and similar repositories for gemmi

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

• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆307Updated this week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆301Updated last year
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆344Updated this week
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆297Updated 3 weeks ago
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆150Updated last month
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆279Updated 2 weeks ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated last year
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆548Updated 3 months ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆421Updated this week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆227Updated this week
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆229Updated 2 weeks ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆149Updated 3 months ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆180Updated 5 months ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆649Updated this week
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆202Updated 3 weeks ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆257Updated 3 months ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆427Updated last month
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆357Updated 9 months ago
• pemsley / coot
  Software for macromolecular model-building
  ☆142Updated this week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆223Updated last week
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆146Updated last month
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated last week
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆165Updated last week
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆264Updated 3 weeks ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated 2 months ago
• mittinatten / freesasa
  C-library for calculating Solvent Accessible Surface Areas
  ☆142Updated last year
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆178Updated 8 months ago
• haddocking / pdb-tools
  A dependency-free cross-platform swiss army knife for PDB files.
  ☆417Updated 9 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆238Updated last week
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago