[gmx-users] intermolecular energy
Jones de Andrade
johannesrs at gmail.com
Sat Jun 23 10:07:19 CEST 2007
Ha, so there is something extra? Thanks a lot.... :) I knew I was
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!
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 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
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