[gmx-users] Long range dispersion correction

[david.evans at ulsop.ac.uk]

David,

Thanks for the reply. Here is the file.

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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