(none)

[Jiang Jiansheng]

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.