On Thursday 12 October 2006 11:51, Lwin, ThuZar wrote:
> Hello,
>
>
>
> Do you have any suggestion on how to do the following using
> amber ptraj?
>
> Vector 1: Assign a vector between atom A and B.
>
> Vector 2: Assign another vector between atom C and D.
>
> Then calculate angle between vector 1 and vector 2.
>
>
>
> Thank you,
>
> Thu Zar
Don't know the ptraj incantation to do it, but here is the
algorithm in nab:
// Angle between two vectors
float angle_arc(point av, point tv)
{
float d;
point rv;
// The acos of the dot product gives us the rotation angle magnitude,
d = acos(av . tv);
// and the cross product gives us the sign
rv = av ^ tv;
if (rv.z > 0.0) return(d);
else return(-d);
};
In nab a point variable contains the Cartesian coordinates of a
point. In your case, if A, B, C, and D are the coordinates of the
corresponding points:
anglebetween = angle_arc(B - A, D - C);
--
M. L. Dodson
Email: mldodson-at-houston-dot-rr-dot-com
Phone: eight_three_two-56_three-386_one
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Received on Thu Oct 12 2006 - 20:36:15 PDT
