[gmx-users] Result difference between Gromacs and other pakages, is it a bugs??

[PeiQuan Chen]

Dear gmx-users：
>  can you check the energies in the .edr file? maybe mdrun does not write
>out the last energy to the log file. How about the force? Is that zero?
  Yes. I can check the energies files.But in the .end file there is only 
the first step(0 step) data of energy. I can't find other step, espcially the 
last step data. But now I can get the exact result of the total potential energy
of the last step. It is really the one I get from other pakages.
  I wonder how to control the mdrun program to write the .edr files. I do EM and set
the nstenergy=1 in the .mdp file. But I can only get the first step data of energy, don't get
any other energy data for other step. my mdrun contains more than one step.

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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