Hi David! Ha, so there is something extra? Thanks a lot.... :) I knew I was forgeting something.
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? Thanks a lot! Jones On 6/23/07, David van der Spoel <[EMAIL PROTECTED]> wrote:
Jones de Andrade wrote: > Hi Mark. > > Haven't got exactly what you said. So let me rephrase myself: > > The CF4 molecule doesn't have dihedrals nor intramolecular LJ and > coulombic contributions. > > What kind of contribution am I missing that makes potential energy minus > bond stretching minus angle bending *different* from Lj + coulomb(SR) + > coulomb (LR) + Disp correction? > > Thanks a lot in advance, > > Sincerally yours, > > Jones > I didn't follow the whole discussion, but there are also exclusion corrections when using PME or RF. -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ 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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