Alternatives and similar repositories for pytng:

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

• kbsezginel / Moleidoscope
  Molecular kaleidoscope
  ☆15Updated 6 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆33Updated 11 months ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆31Updated 4 months ago
• whitead / ternviz
  ☆11Updated 10 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
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆20Updated 3 years ago
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆21Updated 3 years ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆12Updated last week
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 4 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 2 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• MobleyLab / benchmarkff
  Compare optimized geometries and energies from various force fields with respect to a QM reference.
  ☆13Updated 3 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• TApplencourt / EMSL_Basis_Set_Exchange_Local
  Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
  ☆16Updated 7 years ago
• openforcefield / open-forcefield-group
  For discussing and aggregating data for force field development
  ☆15Updated 8 years ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆78Updated 6 months ago
• datreant / MDSynthesis
  a logistics and persistence engine for the analysis of molecular dynamics trajectories
  ☆30Updated 5 years ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 2 years ago
• MDAnalysis / pmda
  Parallel algorithms for MDAnalysis
  ☆31Updated 7 months ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 5 months ago
• Becksteinlab / making-prettier-plots
  a quick primer on making prettier (and more impactful) plots
  ☆14Updated 9 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆63Updated 2 years ago
• SimonBoothroyd / plotmol
  Interactive plotting of data annotated with molecule structures.
  ☆12Updated last year
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆17Updated 4 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆38Updated 2 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆30Updated last year
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆31Updated 7 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago