[gmx-users] Long range dispersion correction

[David]

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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