AMBER Archive (2002)

Subject: Re: EGB = NaNQ

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Fri Oct 04 2002 - 10:30:50 CDT

Hi,
> VDWAALS = ************* EEL = -27157.4566 EGB = NaNQ
   ^^^^^^^^^^^^^^^^^^^^^^^
the VDWAALS result seems to indicate that some atoms are VERY close, which
can cause trouble for the EGB routine.
I think you should start the minimization with 'epsilon=r' or something
like that until the bad contacts have relaxed and
then continue
having GB turned on.
hope it helps,
regards
Andreas 

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