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#9831 - 03/06/06 09:42 PM Question about minimization script!
lwwd Offline
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Registered: 01/06/05
Posts: 10
Hello everybody:
I have a question about the energy minimization script of Charmm. I want to stop the energy minimization process until some condition is fulfilled, for example the average force is < 2.0E-6 kcal/mol/A. As we can c from the document of Charmm, I can find other constraint, such as TOLENR, TOLGRD, TOLITR and TOLSTP. I want to know what keyword can be used to stop minimization when the average force is < 2.0E-6 kcal/mol/A.

By the way, anyone have any advice on the condition to identify the convergence of energy minimization process. Maybe can give us great help. The system we focus on is protein-protein complex.

Thanks!

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#9832 - 03/08/06 04:20 PM Re: Question about minimization script! [Re: lwwd]
lennart Online   content

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Registered: 09/25/03
Posts: 4742
Loc: ~ 59N, 15E
TOLGRD sets the convergence criterion based on the gradient (ie force) for the ABNR and TN minimizers.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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