Alternatives and similar repositories for MDBenchmark

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

• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated 5 months ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆33Updated 10 months ago
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆21Updated 3 years ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated 3 months ago
• dmzuckerman / Sampling-Uncertainty
  Best Practices article intended for LiveCoMS
  ☆42Updated 5 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆78Updated 6 years ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆30Updated last year
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆96Updated 2 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 4 months ago
• 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
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 3 years ago
• LoLab-MSM / PyBILT
  Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
  ☆26Updated 4 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆92Updated 3 weeks ago
• MDAnalysis / pytng
  Python bindings for TNG file format
  ☆13Updated last week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• LLNL / ddcMD
  A fully GPU-accelerated molecular dynamics program for the Martini force field
  ☆35Updated 2 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆96Updated 2 months ago
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 6 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆32Updated last month
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆33Updated 3 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 11 months ago
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆37Updated 2 years ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆79Updated this week
• selimsami / qforce
  ☆61Updated 2 months ago