[gmx-users] gmxdump to check the position restraints

[David]

On Fri, 2005-03-25 at 09:27 +0800, Jian Zou wrote:
> Hi all,
> 
> I was told position restraints could be checked using "gmxdump -s 
> topol.tpr", and search for POSRES
> 
> I did so to my .tpr file, as follows
> functype[225]=POSRES, pos0A=( 2.70400000e+00, 2.25000000e+00, 
> 5.15799999e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.0
> 0000000e+03), pos0B=( 2.70400000e+00, 2.25000000e+00, 5.15799999e+00), 
> fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
> 
> How could I know which atom the function POSRES is applied to? based on the 
> position vector? Is there some correspondence between the number following 
> "functype" and the atom number in the .gro?

seek further down in the tpr file, to see which atoms have this posres
type (255)
> 
> Thanks in advance.
> 
> Regards,
> 
> Jian Zou
> 
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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://xray.bmc.uu.se/~spoel
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