A correction in my last message about special position
refinement.
> 1. If the atoms at the special positions are mostly rigid,
> just fix them by using
>
> CONSTRAINTS FIX=(special-atoms) END
>
> which turns off all interactions for the special atoms.
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
The "CONSTRAINTS FIX" alone does not turns off interactions.
One still has to use
CONSTRAINTS
INTERACTION ( NOT (special-atoms) ) ( NOT (special-atoms) )
END
to exclude self interactions for the fixed special atoms.
Jiansheng Jiang.
