Hi Mark. Thanks a lot, first of all. ;)
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. Moreover, I still don't see any reason why the nexcl could affect the bond, angle nd dihedrals energy outputs. :( Any other thoughts? Thanks a lot, Jones On 8/6/07, Mark Abraham <[EMAIL PROTECTED]> wrote: > > Jones de Andrade wrote: > > Hi all. > > > > Well, I'm trying to calculate an <E> energy from my simulations, where > > <E> here stands only for the sum of *intermolecular* vdw and coulombic > > terms, and LJ(1-4) and coul(1-4). This means that I should find a way to > > exclude any "1-5", "1-6", "1-7" and so on contributions for coulombic > > and vdw energies, which I guess are included in the SR terms if the rcut > > is long enough. > > If you define each molecule as an energy group, then GROMACS will report > all the self vdW and Coulomb terms, and all pairwise terms and you can > add up whatever ones you want. This won't work if you have more than 256 > molecules, though. > > Mark > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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