Dear Amber users,
When I am using the antechamber tool to create the prepin file, it is
running well. But, when I am checking the intermediate divcon.out
file, It seemed that geometry is not optimized:
CYCLE = 750 TIME = 0.019 ENERGY = 56.008690
GNORM = 0.886 GRDMAX = 0.3047 GRDAVR = 0.0775
DELTAE = -0.000720 DELTAX = 0.000238
ENERGY TEST PASSED
GRADIENT NORM TEST PASSED
GRADIENT COMPONENT TEST PASSED
MAXIMUM NUMBER OF OPTIMIZATION CYCLES COMPLETED
-- INCREASE BY USING THE 'MAXOPT=' KEYWORD
Will you please tell me How to use the MAXOPT option? I am attaching
the divcon.out file.
Regards,
jit mukherjee
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Received on Mon Jun 25 2012 - 02:00:02 PDT
