AMBER Archive (2004)

Subject: Re: AMBER: BOND energy during minimisation

From: Stef (steletch_at_free.fr)
Date: Tue Oct 19 2004 - 03:35:05 CDT

Le mardi 19 octobre 2004 à 09:53 +0200, cailliez a écrit :
> Dear all,
>
> When I am doing minimization under constraint with AMBER7, it appears
> that BOND energy is increasing dramatically, which I do not understand.
> I have this same behavior with all my systems, so I guess it is not due
> to it.
> Moreover, when looking at the structure after the minimization, everything
> looks alright.
> Can anybody explain me this behavior ?
>
> Thank you in advance,
> Fabien

500 steps of steepest descent seems big, try first with 50 ...
25 kcal/mol seems also big for any group, it could be an explanation.
your bond energy is not growing infinitely in the last step it has
decreased from 55822+ to 49597+ ...

Stef 

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