[gmx-users] Long range dispersion correction

[david.evans at ulsop.ac.uk]

Thank you, it is calculated in md, (with vdwtype=cut-off).

Dave

---- Message from David van der Spoel <spoel at xray.bmc.uu.se> at
2004-07-02 10:33:57 ------
>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
>> >> _______________________________________________