[gmx-users] Result difference between Gromacs and other pakages, is it a bugs??
spoel at xray.bmc.uu.se
Wed Jun 11 16:47:00 CEST 2003
On Wed, 2003-06-11 at 16:39, Berk Hess wrote:
> >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.
Actually it could also be a problem with the definition of the angles,
when these are not excatly 109.47 (plus more decimals) you will not be
able to converge to zero energy.
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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