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I use gmx_energy for viscosity calculation. I want to know in energy.xvg file the pressure tensor is written by using einstein relation or green kubo relation?
and also the enecorr.xvg file contain the pressure auto correlation. from which relation it is written?
Should i get the viscosity value if i integrate that pressure auto correlation of enecorr.xvg file?
check this thread!
Dear Teslim,
thanks for your suggestion, I have gone through that , but my question is something else, if i want to integrate manualy any correlation tfor calculating viscosity then should i use the correlation data given in enecorr.xvg.
You questions don’t make sense. In energy.xvg the pressure tensor is written and in enecorr.xvg the autocorrelation. The Einstein and Green Kubo relation have nothing to do directly with the output. Buy they might use this output. It looks like the -corr option of gmx energy does not write enercorr.xvg. So you would need to compute the autocorrelation of the pressure for Green Kubo in another way, e.g. with gmx analyze.
Note that you need extremely frequent energy output for both Einstein and Green-Kubo, at least every 5 steps.