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Question about minimization script!
#9831 03/07/06 02:42 AM
Joined: Jan 2005
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lwwd Offline OP
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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!

Re: Question about minimization script!
lwwd #9832 03/08/06 09:20 PM
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TOLGRD sets the convergence criterion based on the gradient (ie force) for the ABNR and TN minimizers.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  lennart, rmv 

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