[gmx-users] tip5p water model
lindahl at stanford.edu
Thu Aug 15 19:22:01 CEST 2002
Yuguang Mu wrote:
> Dear all,
> I have used TIP5P water model (published in JCP 112, p8910 (2000)),
> in gromacs-3.1.4.
> Here is my results (216 water) (1 ns average after 5ns equilibration) (300K)
> density (g/cm^3) 9.8066
> -E (kcal/mol) 7.619
> while the published value are (25 oC)
> density (g/cm^3) 9.999
> -E (kcal/mol) 9.87
> Of couse they use Monte Carlo statistical calculations.
> The question is that I use exactly the same parameters as the published one,
> but I cannot get the exact results. Specially the energy is quite low !
> What's the origin ?
I know that several groups have been able to reproduce the TIP5P values
perfectly in Gromacs, so check that your simulation parameters and the
size of your system are identical to those of the published one.
David - the current version of TIP5P should be correct, right?
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