[gmx-users] Long range dispersion correction
ioannis.nicolis at free.fr
Fri Jul 2 00:04:53 CEST 2004
I noticed just this morning that when I use
the Disper. corr. is computed OK
but when I use
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.
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
>> 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)
>> 1.56851e+04 0.00000e+00 -1.37844e+05 -1.41460e+04
>> 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?
>> Dave Evans
>> London School of Pharmacy
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> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
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