Dear all
Here is my input file
minimize system
&cntrl
imin=1, irest=0, maxcyc=30000, ncyc=50,
cut=9.0,
ntb=0, ntpr = 100, ntr=1
/
group input for cart restraints
100.0
RES 32 514
END
END
The process failed at 18100 step. Last time I did another work, and I
adjusted maxcyc and ncyc, the work went through.
Here, I have a question. Is there any relationship between maxcyc and ncyc
setting? I can set randomly or I can follow some rules.
Thanks
Jason
--
Yusheng Jason Jiang
Department of Chemistry
Georgia State University
Atlanta, 30302 GA
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Received on Fri Sep 10 2010 - 12:30:05 PDT
