A collection of Python scripts for computing physical properties from molecular dynamics (MD) simulations.
Calculate viscosity using components of the pressure tensor obtained from a canonical ensemble (NVT) molecular dynamics (MD) simulation. Apply the Einstein or Green-Kubo relation, where viscosity is determined from the integral of the pressure tensor elements or their autocorrelation function, respectively.
Usage: python visco.py -h
An example data file, press.data, is available in the example directory. The required values to run the example can be found in the md.param file.
Calculate self-diffusion coefficients from particle velocities. The self-diffusion coefficients are computed from velocity auto-correlation functions (VACF) using the Green-Kubo relation.