[gmx-users] g_order question

[David van der Spoel]

On 2010-08-31 20.26, Paymon Pirzadeh wrote:
> Hello,
> It is said in the mannual that g_order compute the order parameter per
> atom for carbon tails. Can it also calculate order (degree of
> tetrahedrality) for water molecules if only water oxygens are selected
> in index file? The reference paper is for water molecules though. Also,
> does it calculate an average value or give a profile as a function of
> time?
> thanks,
>
> Paymon
>
Have you tried it?

You can compute tetrahedrality for water, and also do it in slices 
accross the box axis. It computes the average over time.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se