<div class="gmail_quote"><div>Is there a correct way to obtain the standard deviation for these data sets? <br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Ragnarok sdf wrote:<br>
> When analysing FEP simulations. After running g_energy -f fep000.edr -f2<br>
> fep_000-005.edr for obtaining the dF = -kT ln < exp(-(EB-EA)/kT) >A I tried<br>
> to obtain the standard deviation for this ensemble average using g_analyze<br>
> -f runavg.xvg, but I've noticed that the average values are quite different<br>
><br>
><br>
g_energy takes all values during your simulation into account, g_analyze<br>
only the printed datapoints.<br>
<br>
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