On Mon, Jun 25, 2012, jit mukherjee wrote:
> 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.
We have not used divcon for several releases. You can certainly read the
divcon documentation, and (if things don't work) let us know what your tried
and what the result was. Check the "-ek" option to antechamber.
In most cases, a better option would be to download the current version of
AmberTools.
....dac
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Received on Mon Jun 25 2012 - 05:00:02 PDT
