Alternatives and similar repositories for Sampling-Uncertainty

Users that are interested in Sampling-Uncertainty are comparing it to the libraries listed below

• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months 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
  ☆33Updated 7 months ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 6 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 11 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆111Updated 2 weeks ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated last year
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆61Updated 10 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆19Updated 7 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆79Updated 9 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆29Updated 9 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated last week
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 9 months ago
• openmm / openmm_workshops
  ☆36Updated 9 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 3 weeks ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆46Updated 4 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆70Updated 2 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 8 months ago