In fact, I would like to know the angle formed by J atom and the plane
K-I-L
J
|
K
/ \
I L
On 3/13/07, David A. Case <case.scripps.edu> wrote:
>
> 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 - 06:07:21 PDT
