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

[David]

On Wed, 2003-06-11 at 17:59, PeiQuan Chen wrote:
> Dear gmx-users：
> >use mdrun -c confout.g96 to be sure 
>     Now I use mdrun -c confout.g96 to get the coordinate files. And I use the gopenmol to measure the 
> bood distance of C-Cl. Now that I get four C-H values are 1.0900,and four H-C-H 109.471219.
>     But the energy is the same as before. I don't think the gromacs calculate the energy of the confout.g96
> conformation. Because the C-H values is 1.0900, the bond energy should be zero(Eb=Kb(L-L0)^2 ).
>     I think the gromacs caluclate the energy of the confout.gro conformation, so the bond energy is not zero.
> 
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?
> 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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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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