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

[PeiQuan Chen]

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.

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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