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.
  ☆61Updated 2 years ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆31Updated 4 months ago
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆21Updated 3 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆84Updated 3 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆67Updated last week
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆33Updated 11 months ago
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 3 months ago
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 6 years ago
• dmzuckerman / Sampling-Uncertainty
  Best Practices article intended for LiveCoMS
  ☆38Updated 5 years ago
• MDAnalysis / pytng
  Python bindings for TNG file format
  ☆13Updated 4 months ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆20Updated 3 years ago
• selimsami / qforce
  ☆57Updated 3 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated last year
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆124Updated last month
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆113Updated 6 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆86Updated 4 months ago
• osmart / hole2
  Source code for HOLE program.
  ☆34Updated 6 months ago
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆30Updated 3 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆38Updated 6 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆65Updated 3 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆86Updated 2 years ago
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆32Updated 2 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆30Updated last year
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆29Updated 3 months ago