[gmx-users] gmx_d energy output at multiple time points?

James james at ryley.com
Mon Oct 1 20:24:34 CEST 2018


When you run "gmx_d energy", by default it prints summary statistics (drift
of total energy is what I am most interested in) for the whole run. You can
set a time window to analyze using the -b and -e switches.

But, is there any way to have it output the statistics for multiple
windows? For example, I have a 1ns run and I would like to divide the run
into ten equal parts of 100ps each and get the statistics on each part. I
realize I could do this by running "gmx_d energy" ten times, changing the
-b and -e values each time, but doing multiple windows automatically seems
like something that might be built in and I just can't find it in the docs.


James Ryley

More information about the gromacs.org_gmx-users mailing list