Jiang Jiansheng jiang at LAPLACE.CSB.YALE.EDU
Tue Jul 25 10:01:46 EST 1995

A correction in my last message about special position

> 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 


    INTERACTION ( NOT (special-atoms) ) ( NOT (special-atoms) )

to exclude self interactions for the fixed special atoms.

Jiansheng Jiang.

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