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nahren manuel skrev 2010-11-23 21.19:
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<td style="font: inherit;" valign="top">Dear Gromacs Users,<br>
<br>
I was wondering if there is a way in Gromacs to calculate
the number of atoms involved in residue-residue contacts
(within a given cut-off distance, say 5 A) over the entire
trajectory.<br>
so if I have 100 residues and 500 frames, I would end with
a 100X100X500 array (where 100 X 100 will be a symmetric
matrix).<br>
<br>
Look forward to your advice and suggestions.<br>
<br>
Best,<br>
nahren<br>
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g_hbond -contact<br>
<br>
<pre class="moz-signature" cols="72">--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
<a class="moz-txt-link-abbreviated" href="mailto:erikm@xray.bmc.uu.se">erikm@xray.bmc.uu.se</a> <a class="moz-txt-link-freetext" href="http://folding.bmc.uu.se/">http://folding.bmc.uu.se/</a>
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