On Tue, Mar 13, 2007, Chengwen Chen wrote:
>
> I would like to get a improper torsion angle of a md trajactory. But it
> seems that ptraj only provide measuring torstion angle, right? How can I get
> the improper torsion angle with ptraj, or any other method? Thank you .
I don't think ptraj knows if a torsion is "proper" or "improper". Have you
tried any experiments to see what happens if you just provide the four atoms
you have in mind?
...dac
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Received on Wed Mar 14 2007 - 06:07:16 PDT
