Alternatives and similar repositories for viamd

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

• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆235Updated 2 months ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆318Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆219Updated last month
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆165Updated last month
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆355Updated this week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆285Updated 2 weeks ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆118Updated last week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆315Updated last year
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆265Updated 2 weeks ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆211Updated last year
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆125Updated 6 years ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆231Updated this week
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆172Updated last week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆156Updated last week
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆179Updated last month
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆267Updated 3 weeks ago
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆295Updated this week
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆153Updated 3 weeks ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆434Updated 2 weeks ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆129Updated last year
• Jerkwin / gmxtools
  tools for GROMACS
  ☆122Updated last month
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆151Updated 5 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆203Updated this week
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆155Updated 2 weeks ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆148Updated 11 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆186Updated this week
• tubiana / TTClust
  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
  ☆116Updated last year
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆181Updated 7 months ago