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
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