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

[David van der Spoel]

Tanping Li wrote:
> 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?
> 
> 
No. If you want to reproduce literature you have to do it exactly the 
same way.


> 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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-- 
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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