[gmx-users] Long range dispersion correction

[david.evans at ulsop.ac.uk]

Thanks for replies.
For my system, the Disper. corr. is 0.0000 for vdwtype=cut-off, shift
or switch
I am using unmodified Gromacs 3.2.1.

Dave

---- Message from David van der Spoel <spoel at xray.bmc.uu.se> at
2004-07-02 09:04:09 ------
>On Fri, 2004-07-02 at 00:04, Yiannis wrote:
>> 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.
>> 
>It was only very recently fixed in CVS, so in the releases this
should
>be considered a bug.
>
>
>> 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
>> > phone:	46 18 471 4205		fax: 46 18 511 755
>> > spoel at xray.bmc.uu.se	spoel at gromacs.org  
http://xray.bmc.uu.se/~spoel
>> >
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ 
>> > +
>> >
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>> 
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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://xray.bmc.uu.se/~spoel
>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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