repel nonbonded energy function
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.
> There is a problem on the alpha with repel. Please substitute
> the following lines in
> C appropriately scale self-interactions
> IF (JND(1).EQ.I) THEN
> END IF
> Axel Brunger
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