[gmx-users] gmx energy How to calculate heat capacity

Jafor Ali jaforali at buffalo.edu
Tue Feb 21 07:32:38 CET 2017


Im trying to calculate heat capacity but I dont get no output.

I got this from terminal
You should select the temperature in order to obtain fluctuation properties.

My command line is
gmx energy -f /Users/Genesis/Desktop/Research/Analysis_rep10/up00659/em.edr
-o /Users/Genesis/Desktop/Research/Analysis_rep10/up00659/energy.xvg
-fluct_props -driftcorr

Jafor S. Ali
Graduate Student
University at Buffalo

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