[gmx-users] Long range dispersion correction

[Yiannis]

Hello,
I noticed just this morning that when I use
vdw-type=cut-off
the Disper. corr. is computed OK

but when I use
vdw-type=shift
then the Disper. corr. is always 0.

Of course to compare the runs, I keep absolutely identical the two mdp  
file flags other than the vdw-type.
Is this a bug or it is supposed to work like this? I had never used  
shift vdw-type before, so it's the first time I see the problem.

Ioannis


Le jeudi, 1 jul 2004, à 20:32 Europe/Paris, David a écrit :

> On Thu, 2004-07-01 at 19:42, david.evans at ulsop.ac.uk wrote:
>> Dear Gromacs users,
>>
>> I'm simulating a system with explicit water and periodic boundary
>> conditions.
>> I have rlist = rvdw = 1.2 in this case.
>>
>> When I add the line
>> dispcorr            = enerpres
>> to my .mdp file, I get output
>>         LJ (SR)  Disper. corr.   Coulomb (SR)   Coulomb (LR)
>> Potential
>>     1.56851e+04    0.00000e+00   -1.37844e+05   -1.41460e+04
>> -1.47582e+05
>>
>> i.e. the dispersion correction is zero, but the program has
>> recognised that I want to calculate it.
>> What could cause this number to be zero?
> It shouldn't be. Can you mail me the mdp file?
>>
>> Thanks
>>
>> Dave Evans
>> London School of Pharmacy
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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
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