Ok, thanks!<br><br><div><span class="gmail_quote">2008/1/11, Berk Hess <<a href="mailto:gmx3@hotmail.com">gmx3@hotmail.com</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br><br><br>________________________________<br>> Date: Fri, 11 Jan 2008 15:58:23 +0100<br>> From: <a href="mailto:darth.vasya@gmail.com">darth.vasya@gmail.com</a><br>> To: <a href="mailto:gmx-users@gromacs.org">
gmx-users@gromacs.org</a><br>> Subject: Re: [gmx-users] g_rdf -[no]com<br>><br>> Oh yes, the -rdf option! And the run input file! That makes me feel kinda stupid... Thank you very much & sorry for the dumb questions.
<br>><br>> But still, having read the help again, I don't quite get the logic behind g_rdf -com -rdf atom -n -s giving me an all-zero output for the RDF between the COM of the molecule and water oxygen (which is I suppose what I request it to produce). However, using -rdf mol_com seems to work fine.
<br><br>The output should be the same, but there is a bug in g_rdf -com.<br>I have fixed it for the next release.<br><br>Berk.<br><br>_________________________________________________________________<br>Express yourself instantly with MSN Messenger! Download today it's FREE!
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