[gmx-users] intermolecular energy

[David van der Spoel]

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
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