AMBER Archive (2002)

Subject: Re: RUNMIN

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Mon Nov 04 2002 - 19:37:08 CST

Hi,

I do not know for sure but I assumed that this is the criteria that checks
when to stop the minimization. So lets assume you defined in the input
file the total number of steps to be 100 then the program when it reaches
101 will check the steps, will see that is exceeded and stop.
To my understanding this is not an error message just tells you that the
minimization stopped.

Hope this is what you wanted to hear :)
Ioana

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On Tue, 5 Nov 2002 hung_at_atc.atccu.chula.ac.th wrote:

> Dear all,
>
> Does anybody know about "MAXIMUM NUMBER OF F EVALUATION
> EXCEEDED"? It appears at the end of minimization output.
>
> Thanks in advance,
> Hung
>
>