Re: AMBER: ptraj error and min problems

From: David A. Case <>
Date: Fri, 11 Feb 2005 08:29:42 -0800

On Fri, Feb 11, 2005, Gustavo Pierdominici Sottile wrote:

> With the last structure of this minimization, I did another one and the last
> message was: LINMIN FAILURE....
> The system is big (30900 atoms) and the convergence criterion small.

This is expected.

> Perhaps, the structure I have obtained is good enough so as to start the
> annealing. Let me know what is your opinion abaout this.

It is rarely necessary to do much minimization before starting dynamics, which
is fundamentally the reason that no one has ever worked all that hard on the
Amber minimizer. 500-1000 steps of minimization is often plenty.


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Received on Fri Feb 11 2005 - 16:53:00 PST
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