[gmx-users] Re: gmx-users Digest, Vol 83, Issue 106

[Ángel Piñeiro]

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
method.

Cheers,

Ángel.



On Wed, 2011-03-16 at 09:42 +0100, sa wrote:

> Thank you Angel, I will try your suggestion.
> 
> Cheers
> 
> SA
> 
>         
>         
>         
>         Hi
>         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
>         that.
>         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
>         this
>         reasonable for your analysis...
>         
>         Cheers,
>         
>         Ángel.
>         
> 
> -- 
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