[gmx-users] Regarding calculation of energy auto-correlation function
Ravi Kumar Venkatraman
ravikumarvenkatraman at gmail.com
Tue May 13 10:40:42 CEST 2014
Dear Gromacs User's,
Could anybody tell me how to calculate
energy auto-correlation function of the solvent from MDS trajectory of a
production run. I tried using g_energy_d option but it didn't work
properly, maybe I made a mistake in the commands. Following is the command
I have used,
g_energy_d -f prodacn.edr -s prodacn.tpr -fluc -o energy.xvg
After executing the above command line, it opens a interactive window like
Pressure, temp ... etc. and I have chosen Total Energy as an option.
Please let me know if anybody know the solution for the above problem.
Thank you in advance
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