<br><br>Hi<br><br>g_rmsf -res yes ?<br><br>g_rmsf -res no ? <br><br><br>should I type "yes" to activate the "average-function"? <br><br><br>As i tested "g_rmsf -res", <br>the average is not over time and not over the atoms in the residue.<br>
<br>Anyway, how to activate the "average function" ?<br>Thank you<br>Lin<br><br><br><br>Chih-Ying Lin wrote:<br>
><br>
><br>
><br>
><br>
> Hi<br>
> g_rmsf -f abc.xtc -s abc.tpr -res -o abcrmsf.xvg<br>
><br>
> From manual => it says " Calculate averages for each residue "<br>
> => does Gromacs do average over time for each<br>
> residue ?<br>
<br>
The average is done over time and over the atoms in the residue.<br>
<br>
> => however, the results did not show difference<br>
> with and without " -res "<br>
><br>
<br>
I doubt that. Without -res, you get RMSF per atom. With -res, you get RMSF per<br>
residue. The output is inherently (and necessarily) different.<br>
<br>
-Justin<br>
<br>
><br>
><br>
><br>
><br>
><br>
> Thank you<br>
> Lin<br>
><br>