[CPMD-list] How to pick a good CUTOFF to run BO-MD as fast as it can?

[osirixu-cpmd at yahoo.com.cn]

Dear cpmders,

     As we know, when the CUTOFF is too big, the md
calculation will obviously be slower; but while the
CUTOFF is too small, the convergence to the minimum
energy will be slower, thus the whole md calculation
will be slower, too. So my question is: what pre-test
can we do to pick the best CUTOFF to make the whole
BO-MD claculation fastest?
     
     Any advice or suggestions are greatly
appreciated! 

     Many Thanks!

      Rex
     May 31, 2006


	

	
		
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