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

PeiQuan Chen gromacs at 163.com
Wed Jun 11 18:01:01 CEST 2003

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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