Yes, I intended to do so (I mean to create physiological K+, Cl- concentrations)<br><br><div><span class="gmail_quote">On 12/21/05, <b class="gmail_sendername">Christian Burisch</b> <<a href="mailto:burisch@bph.rub.de">
burisch@bph.rub.de</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Tamas Horvath wrote:<br><br>Hi all,<br><br>> Of course I can, but the only way to do that is to capture the pdb2gmx or
<br>> grompp output as it seems...<br><br>it is also in the itp/top-File!<br><br>grep qtot protein.itp | tail -n 1<br><br>and then proceed with awk or perl or something like that.<br>Perhaps you should not only neutralise the system, but rather create a
<br>physiological ion concentration (which you can calculate of course<br>from the system charge and the number of SOL molecules).<br><br>HTH<br><br>Christian<br><br>_______________________________________________<br>gmx-users mailing list
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