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

[David]

On Wed, 2003-06-11 at 16:48, PeiQuan Chen wrote:
> Dear gmx-users：
> 
> >This looks like you used constraints in Tinker and not in Gromacs.
> >Turn on the constraints in your mdp file.
> 
> >Berk.
>    No. I haven't used constraints in Tinker. I do a fully EM on the a CH4 molecule.
> I think that it maybe because the coordinate files is use 3 digits decimal fraction,
> While tinker use 6.
use mdrun -c confout.g96 to be sure
> 
> 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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> 
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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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