[lammps-users] Is it the SPC/E model?

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1

Hi,

I want to use SPC/E water model to do some simulations and I have read the original paper of SPC/E “H. J. C Berendsen, J. R. Grigera, and T. P. Straatsma., J. Phys. Chem., 91, 6269 (1987)”.

As is said in the paper, “We have reparametrized the SPC model to obtain the correct density and energy. This was done by performing four trial simulations at different combinations of qH and B…
…
The fourth model gives the best results. We shall denote it by SPC/E, the extended simple point charge model.”

Does that mean by simply changing the qH and B in the SPC model which is now implemented in LAMMPS, I can use SPC/E model?

2

2008/6/18 Chen Chen <oraclev@…24…>:

Hi,

I want to use SPC/E water model to do some simulations and I have read the original paper of SPC/E “H. J. C Berendsen, J. R. Grigera, and T. P. Straatsma., J. Phys. Chem., 91, 6269 (1987)”.

As is said in the paper, “We have reparametrized the SPC model to obtain the correct density and energy. This was done by performing four trial simulations at different combinations of qH and B…
…
The fourth model gives the best results. We shall denote it by SPC/E, the extended simple point charge model.”

Does that mean by simply changing the qH and B in the SPC model which is now implemented in LAMMPS, I can use SPC/E model?

Chen:

LAMMPS does not explicitly incorporate any specific water model. The potentials needed for SPC, SPC/E, TIP3P, and TIP4P are all implemented, so these models (or any similar variants) can be selected by providing the correct parameters (in the case of SPC/E, charge, Lennard-Jones parameters, bond length, and bond angle).

–AEI

3

See the doc/Section_howto.html section on water models
for more details.

Steve

4

Hi, AEI and Steve,

I understand what you mean.
Thank you for your reply, really~

Chen Chen