[AMBER] adqmmm with PM6 for copper complex

From: M_Chikira <chikira.kc.chuo-u.ac.jp>
Date: Fri, 20 Jan 2017 22:13:46 +0900

I am trying to use adqmmm in AMBER 16 to analyze the solvated structure of
mono phenanthroline copper complex in water.

As DFT is too time consuming, I used PM6 for qm calculation.

However I got the error message below.



Parameter QMMM. (Spin multiplicity) has value 2

This is outside the legal range

Lower Limit: 1 Upper Limit 1

The limits may be adjustable; search in the .h files



The above message suggests the limits may be adjustable.

How can I adjust and search in the .h files?


I would appreciate if anyone could help me.


Makoto Chikira


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Received on Fri Jan 20 2017 - 05:30:04 PST
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