Alternatives and similar repositories for GridDataFormats:

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

• Becksteinlab / hop
  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
  ☆14Updated 6 years ago
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 7 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 3 weeks ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated this week
• MayLab-UConn / BUMPy
  ☆25Updated 3 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated 2 years ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆34Updated 3 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated 8 months ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆30Updated last month
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆28Updated 6 months ago
• whitead / ternviz
  ☆11Updated 11 months ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 6 years ago
• selimsami / qforce
  ☆58Updated 3 weeks ago
• conda-forge / ambertools-feedstock
  A conda-smithy repository for ambertools.
  ☆11Updated 2 months ago
• osmart / hole2
  Source code for HOLE program.
  ☆35Updated 8 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆32Updated 8 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆33Updated this week
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆18Updated 6 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆28Updated last week
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆26Updated 6 months ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year