[gmx-users] the dipole correlation function of SPC/E water

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 6 09:26:13 CEST 2006

Tanping Li wrote:
> Dear all,
> I simulated a box of pure water usin NPT. I use gmx96
> force field and standard mdp file for the gmx96 force
> field. The time scale of dipole correlation function
> is 2.8ps, which is different from David's result 3.8ps
> in the JCP paper. Is this 3.8ps sensitive to the mdp
> file or the force field? I just wonder if there is a
> bug in my program. I tried a lot, but still can't get
> 3.8ps. Really appretiate your idea, I have struggled
> for this for a long time.

You need to use *exactly* the same parameters to reproduce it, in 
particular cutoffs and reaction field, dispersion correction and so on.

> Yours
> Tanping
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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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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