[gmx-users] Distance computation using g_mindist

[David]

On Tue, 2004-07-06 at 16:45, sunita at chem.iitb.ac.in wrote:

> 
> Another question is that I have calculated the distance between amide
> proton as one group and SOL as another group. The .xvg file shows the time
> vs distance graph. The atm-pair.out file gives the atom id of
> corresponding groups at a given time. From there I found that distance is
> not between the NH proton but from N atom to HW1 of SOL though I had
> specified explicitly one group as amide proton. Randomly I checked the
> id's of SOL and it is always the HW1 but not HW2 or OW.Could I know how
> does g_mindist program selects the index groups.
> 
You have to add one to the numbers.
> 
> 
> 
> 
> 
> 
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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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