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

Mark Abraham mark.j.abraham at gmail.com
Tue Oct 2 09:03:09 CEST 2018


No, it isn't built in. You'll need to call it multiple times.


On Mon, Oct 1, 2018, 20:24 James <james at ryley.com> wrote:

> Hi,
> 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.
> Thanks!
> Sincerely,
> James Ryley
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