[gmx-users] Another shuffling question ..

David van der Spoel spoel at xray.bmc.uu.se
Wed May 1 15:18:46 CEST 2002

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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