[gmx-users] Some parameters in the mdp file

[David van der Spoel]

qiwenpeng at sinap.ac.cn wrote:
> Dear all,
>  
> I don't use constraints, so I set constraints : none.
>  
> Under this condition the parameter "unconstrained start" can work or not 
> ? Does it apply constraints on the system in the beginning when it is 
> set no.
>  
this is irrelevant unless you have settles.

> The second question: what the parameter "domain-decomposition" mean? and 
> what the function of it?
this is obsolete but when you use it your simulation will crash.


>  
>  
> Thanks
>  
> Best Regards
>  
>  
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se
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