[gmx-users] TIP3P versus SPC?
Alan Wilter Sousa da Silva
alan at biof.ufrj.br
Tue Feb 18 14:17:12 CET 2003
I always want to do something like that so, if you allowed me, I
would like to suggest you testing also SPCE water.
That would be very appreciated.
Thanks in advance.
On Mon, 17 Feb 2003, Michael Shirts wrote:
> Hi, all - I was just wondering about the differences of implementation of
> TIP3P and SPC in GROMACS. I get a couple of odd things - below are outputs of
> g_energy from two simulations, identical conditions except that one has TIP3P
> and the other has SPC. PME, rlist = rcoulomb = 1.15, Switched VdW 0.9-1.1,
> dispersion correction, 900 molecules, Nose-Hoover, Parrinello-Rahman.
> 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. . .
Alan Wilter S. da Silva
Laboratório de Física Biológica
Instituto de Biofísica Carlos Chagas Filho
Universidade do Brasil/UFRJ
Rio de Janeiro, Brasil
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