[gmx-users] Extracting a sub-trajectory

[David van der Spoel]

quantrum75 wrote:
> Hi Group,
> I had a question regarding the extraction of the trajectory of a 
> specific subset of atoms.
> 
> In a simulation of water molecules surrounding ions, If I wanted to 
> analyse properties of a subset of water molecules which are WITHIN a 
> specified DISTANCE surrounding the ion, how do I go about it?
> 
> I think the question I ask may be restated as the extraction of the 
> trajectory of water molecules which are within a specified distance from 
> the ion.

trjorder

> 
> Any inputs would be highly appreciated.
> Sincerely
> Regards
> Rama
> 
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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://folding.bmc.uu.se
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