[gmx-users] TIP3P versus SPC?
feenstra at chem.vu.nl
Tue Feb 18 11:16:06 CET 2003
David van der Spoel wrote:
> On Tue, 2003-02-18 at 03:17, Michael Shirts wrote:
> > The densities remain close to the experimental values, but the coulombic
> > energy for TIP3P is 20x that of SPC. Do you have any idea why this is the
> > case? It just seems rather odd that this differece in coulombic energy should
> > exist without there being other large differences in other properties. . .
> Weird. Must be a problem in the input. Could you send me the
> .itp/top/gro/mdp files?
Maybe you forgot exclusions, so you have an internal Coulomb contribution?
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