[gmx-users] Long range dispersion correction

[David van der Spoel]

On Fri, 2004-07-02 at 10:11, david.evans at ulsop.ac.uk wrote:
> David,
> 
> Thanks for the reply. Here is the file.
could be that the minimizer does not calculate it. Try one step of MD
instead.
> 
> Dave
> 
> 
> 
> ---- Message from David <spoel at xray.bmc.uu.se> at 2004-07-01 20:32:24
> ------
> >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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