[gmx-users] Long range dispersion correction

[David van der Spoel]

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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