Hi Mark.<br><br>Thanks a lot, first of all. ;)<br><br>Unfortunatelly, the suggestion will not work: as you mentioned, there is a limit for 256 molecules, and my systems are composed by at least 500.<br><br>Moreover, I still don't see any reason why the nexcl could affect the bond, angle nd dihedrals energy outputs. :(
<br><br>Any other thoughts?<br><br>Thanks a lot,<br><br>Jones<br><br><div><span class="gmail_quote">On 8/6/07, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au
</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 all.<br>><br>> Well, I'm trying to calculate an <E> energy from my simulations, where
<br>> <E> here stands only for the sum of *intermolecular* vdw and coulombic<br>> terms, and LJ(1-4) and coul(1-4). This means that I should find a way to<br>> exclude any "1-5", "1-6", "1-7" and so on contributions for coulombic
<br>> and vdw energies, which I guess are included in the SR terms if the rcut<br>> is long enough.<br><br>If you define each molecule as an energy group, then GROMACS will report<br>all the self vdW and Coulomb terms, and all pairwise terms and you can
<br>add up whatever ones you want. This won't work if you have more than 256<br>molecules, though.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">
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