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

[David]

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.
> 
> Berk.
> 
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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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