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

[Tanping Li]

Dear David,

Thank you so much for the reply. I used the pme,
cutoff  for rvdw =1.4, rlist=rcoulomb=0.9, so that is
not supposed to give me the same rotational relaxation
time for SPC/E as 3.8ps in your paper?


Best
Tanping



--- David van der Spoel <spoel at xray.bmc.uu.se> wrote:

> 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.
>
________________________________________________________________________
> 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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