AMBER: energy plot in minimization

From: Gustavo Pierdominici Sottile <gsottile.unq.edu.ar>
Date: Wed, 09 Feb 2005 14:36:25 -0300

Hi,
   There is something rare in the plot of the energy when doing a
minimization. At first the energy oscilates and then there is an abrupt
decrease when the method changes. Afterwards, the energy goes up. This rise
keeps on and then it seems to arrive to a plateau.
I will not do a normal mode analysis, but I donīt understand why it
increases.
Another doubt is to know if the convergence criterion is achieved or not.
Perhaps the anwser is that the ending has less steps than "maxcyc"
Thanks
Gustavo


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Received on Wed Feb 09 2005 - 17:53:01 PST
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