AMBER Archive (2002)

Subject: Re: minimization problem

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Tue Mar 19 2002 - 07:33:19 CST

Hi,
> cut=8, ntnb=1, nsnb=25,
      ^^^^^
I believe, that's the problem. Whenever the pairlist is updated,
the energy is likely to jump, which probably confuses the minimization
routine.
*Maybe* you could:
1) increase the cutoff
2) increase nsnb and restart the minimization several times
3) do some low temperature MD once you're shure there are no sources for
'explosions' left.
Hope it helps,
good luck
Andreas 

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