[gmx-users] Another shuffling question ..

[David van der Spoel]

On Wed, 1 May 2002, Marc Baaden wrote:

>Eg, if the actual run was with
>
>grompp -np 8 -shuffle -sort
>
>and you want to analyze the deshuffled trajectory, which of
>
>grompp -np 8 -sort
>grompp -np 8
>grompp -sort
>
>should you use for analysis (or does it make no difference) ?
I'm sorry to say that there is no desort option... But sort will only work
on "fermion" molecules: it will interchange two waters or two ions but not
a water and an ion. So once you have sorted, there is no way back.


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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