repel nonbonded energy function

Dan Thiel thiel at FOREDEC.BIO.CORNELL.EDU
Mon Jun 17 12:18:38 EST 1996


More than one person has asked me this type of question:

> I was wondering if you ever got an answer about the
> repel nonbonded energy function crashing on alphas.
> We have the same problem here.  If you found a solution,
> could you let me know?

So I am posting Axel's response.

Dan Thiel



> Dan,
>
>   There is a problem on the alpha with repel.  Please substitute 
>   the following lines in
> ENBREP:
>
>
> ...
> C
> C appropriately scale self-interactions
>       IF (JND(1).EQ.I) THEN
>       CNBIL(1)=CNBIL(1)/TWO
>       CNBAL(1)=CNBAL(1)/TWO
>       END IF
>
>
> Axel Brunger





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