[gmx-users] intermolecular energy

[Jones de Andrade]

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 <spoel at xray.bmc.uu.se> 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
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> _______________________________________________
> gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070623/8fbc081a/attachment.html>