[gmx-users] Why Coul-LR is zero?

[David]

On Sun, 2003-10-19 at 03:35, PeiQuan Chen wrote:
> Dear gmx-users,
> 
> I have run a molecular dynamics simulation on a system, which contains a molecule(Name C4P) and 500 MeOH(Name MeOH) 
> molecules. I have used the PME to describe the long-range electrostatic. But when I use the g_energy program to 
> analyze the result of the ener.edr. I always got the result of Coul-LR:C4P-MeOH zero.
> 
> Does my MD simulation sound reasonable?
> 
> Could anybody explain why the Coul-LR is zero when use PME, but is not zero when use twin-range cutoff?
>   
PME only gives one number. If you want the energy group wise you have to
rerun the simulation. Check the mailing list archives.
> 
> 
> Sincerely yours
> ---- 
> PeiQuan Chen
> ________________________________________________________________________
> PeiQuan Chen 	Department of Chemistry, Nankai University
> WeiJin Road 94, TianJin, 300071, P.R.China
> phone:	(86)2223506728		Mobile Phone: (+86)13920675030
> gromacs at 163.com	
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> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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