Simon,
>Presumably the translation component is just the fractional
> coordinates of the first atom in my Z-matrix, something
>like
>
>Translate(@ .1, @ .2, @ .3)
>
>if my first atom is at .1, .2, .3.
>
>Does anyone know how to go about getting the rotation part,
>ie the '?' parts in:
>
>Rotat
Dear All- I have a structure, which I am refining in TOPAS, which is currently
defined only in terms of fractional coordinates, and I would like to convert to
a rigid body model based on a Z-matrix.
Writing the Z-matrix presents no problem, but it is necessary to position and
orient the molecule
