vosegaard / simpson

Related projects ⓘ

Alternatives and complementary repositories for simpson

• sametz / nmrsim
  A Python library for NMR simulation
  ☆21Updated 9 months ago
• bjheinen / LiquidDiffract
  LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.
  ☆18Updated 5 months ago
• choderalab / automatic-equilibration-detection
  Automatic detection of equilibrated regions of molecular simulations
  ☆17Updated 7 years ago
• hauser-group / pyQChem
  A Python module for scripting with Q-Chem
  ☆14Updated 2 years ago
• bennomeier / pyNMR
  A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format
  ☆31Updated 9 months ago
• openkim / kim-api
  The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …
  ☆31Updated last year
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆77Updated 2 months ago
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆30Updated 3 months ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆31Updated 10 months ago
• pdebuyl-lab / tidynamics
  A tiny package to compute the dynamics of stochastic and molecular simulations
  ☆25Updated last year
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆20Updated last month
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆21Updated 2 years ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆29Updated 5 months ago
• chrisjsewell / ipymd
  Analysis of Molecular Dynamics output in the IPython Notebook
  ☆10Updated 7 years ago
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆89Updated 3 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 9 months ago
• mosdef-hub / mosdef-workflows
  Sample molecular simulation workflows using a MoSDeF and community tools
  ☆14Updated 2 years ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆152Updated 5 months ago
• eutactic / rxnlvl
  A simple python package for drawing attractive chemical reaction energy level diagrams
  ☆28Updated 4 years ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆17Updated last week
• openkim / kimpy
  Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
  ☆14Updated 3 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆67Updated this week
• selimsami / qforce
  ☆57Updated last week
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆40Updated 5 months ago
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆57Updated 8 months ago
• vincefn / objcryst
  Free Objects for Crystallography : Fox / ObjCryst++
  ☆23Updated 2 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 2 years ago
• LoLab-MSM / PyBILT
  Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
  ☆24Updated 3 years ago
• MDAnalysis / pytng
  Python bindings for TNG file format
  ☆13Updated 2 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 5 years ago