On Mon, Oct 19, 2009, Eliana Asciutto wrote:
> Thanks for your detailed response. I tried it but in the first minimization
> step I have a 'Nan" value for the RMS.
This is not a problem when freezemol = .true.; all you want to do with
such a calculation is to get the optimized alignment tensor. Turn off shake.
Also, because of a glitch in the program, if the minimzation stops before
the maximum number of cycles, the printed alignment tensor is the initial one,
not the final one. The workaround is to run once to figure out how many steps
are needed, then again with a value of maxcyc just one less than was needed
on the first step.
...dac
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Received on Mon Oct 19 2009 - 11:00:02 PDT
