[gmx-users] Freeze groups

[David van der Spoel]

On Wed, 2003-11-26 at 13:15, wonghua at netcourrier.com wrote:
> The only thing that puzzles me though, is the way the atoms seems to be ordered in the .ndx....
> For exemple, the clean.ndx returned by pdb2gmx
> [ prot_sort ]
>    1    2    5    6    7    8    3    4    9   10   11   12   13   14   17 
>   18   19   20   15   16   21   22   25   26   23   24   27   28   31   32 
>   33   34   29   30   35   36   39   40   41   42   43   44   37   38   45 
> 
> Does it have a reason for putting them in this order? 
> I ask this because I know the numbers of the residues I want to freeze, and I think it more convenient to edit an .ndx file myself with the atoms number....
> 
use make_ndx you can select residue numbers

> Thanks
> 
> Wong Hua
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
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