A set of programs to compute physical properties from molecular dynamics (MD) simulation.
Calculates the viscosity from the pressure fluctuations data from an NVT MD simulation using the Einstein and Green-Kubo expressions. The viscosity is computed from the integral of the elements of the pressure tensor or their autocorrelation function.
Usage: python visco.py -h
An example data file 'press.data' is available in example directory. The required values to run the example can be found in 'md.param' file.
Calculates self-diffusion coefficients from particle velocietis from molecular dynamics (MD) simulations. The self-diffusion coefficients are computed from velocity auto-correlation functions (VACF) using the Green-Kubo expression.