[gmx-users] Re: gmx-users Digest, Vol 83, Issue 106
angel.pineiro at usc.es
Wed Mar 16 10:06:44 CET 2011
Then, please, let us know how it works for your systems. The results for
my systems were exactly as expected. This allows to evaluate the order
of the C-chains regardless their orientation... but I do not know if
there is a better method to do this. I would be happy to know the
opinion of anyone else who want to try this or to propose an alternative
On Wed, 2011-03-16 at 09:42 +0100, sa wrote:
> Thank you Angel, I will try your suggestion.
> very recently I faced the same problem with a system that
> gives micelles
> of different geometries and, as far as I saw, g_order don't do
> Then I decided to compute a kind of local order parameters
> defined as:
> S_i=(3 cos(\theta)-1)/2
> where theta is the angle between the segments joining the
> carbon atoms
> (i-1,i+1) and (i, i+2) in a linear C-chain. Perhaps you find
> reasonable for your analysis...
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