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- Chicago, IL
Forked from MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Forked from lammps/lammps
Public development project of the LAMMPS MD software package
Forked from barryclark/jekyll-now
Build a Jekyll blog in minutes, without touching the command line.
electronic coupling calculations in python
45 contributions in the last year
February - March 2019
Created an issue in MDAnalysis/mdanalysis that received 5 comments
I think it would be great to implement the calculation of diffusion coefficients using the Green-Kubo and/or Einstein formulas. This feature is among