Alternatives and similar repositories for pydiffusion:

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

• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆30Updated last year
• selimsami / qforce
  ☆57Updated 3 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated 5 months ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆61Updated 2 years ago
• m3g / Packmol.jl
  The future of Packmol
  ☆30Updated 3 months ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆43Updated this week
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆32Updated 6 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• bio-phys / memdiff
  Implementation of corrections for diffusion coefficients in membrane simulations.
  ☆10Updated 2 years ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆40Updated 2 years 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
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 9 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• bio-phys / cnt-martini
  Generates Martini models for open carbon nanotubes to use with Gromacs.
  ☆14Updated 3 years ago
• MDAnalysis / WorkshopHackathon2018
  Materials, issues and things for the 2018 Workshop and Hackathon
  ☆14Updated 5 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆17Updated 2 years ago
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 3 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆19Updated 4 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆50Updated 7 months ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• ajd98 / molecularvolume
  Utilities for molecular volume calculation
  ☆10Updated 6 years ago