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

Berk Hess gmx3 at hotmail.com
Wed Jun 11 16:40:02 CEST 2003

>The four C-Cl bond distances is 1.090000 1.081665 1.091833 =
>1.091833, which tinker result is four 1.09000.
>Do you think whether is a precision problem?

This looks like you used constraints in Tinker and not in Gromacs.
Turn on the constraints in your mdp file.


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