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

PeiQuan Chen gromacs at 163.com
Thu Jun 12 07:06:01 CEST 2003

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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