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

PeiQuan Chen gromacs at 163.com
Sun Oct 19 03:36:02 CEST 2003

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?

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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