Hi David!<br><br>Ha, so there is something extra? Thanks a lot.... :) I knew I was forgeting something.<br><br>So how should I deal with it? I mean, what are the contibutions that are inside the "Potential" option of g_energy? Does it include all corrections,
disp.corr. ones also, or there is something missing?<br><br>Thanks a lot!<br><br>Jones<br><br><div><span class="gmail_quote">On 6/23/07, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">
spoel@xray.bmc.uu.se</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;">Jones de Andrade wrote:<br>> Hi Mark.<br>><br>
> Haven't got exactly what you said. So let me rephrase myself:<br>><br>> The CF4 molecule doesn't have dihedrals nor intramolecular LJ and<br>> coulombic contributions.<br>><br>> What kind of contribution am I missing that makes potential energy minus
<br>> bond stretching minus angle bending *different* from Lj + coulomb(SR) +<br>> coulomb (LR) + Disp correction?<br>><br>> Thanks a lot in advance,<br>><br>> Sincerally yours,<br>><br>> Jones<br>
><br>I didn't follow the whole discussion, but there are also exclusion<br>corrections when using PME or RF.<br><br>--<br>David.<br>________________________________________________________________________<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se
</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a><br>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>_______________________________________________
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