Dear Robert,
My complex is an open shell molecule. I will try PM6 in another software.
Thank you for your quick response.
Makoto
-----Original Message-----
From: Dr. Robert Molt [mailto:rwmolt07.gmail.com]
Sent: Friday, January 20, 2017 10:26 PM
To: AMBER Mailing List
Subject: Re: [AMBER] adqmmm with PM6 for copper complex
You have an open-shell molecule if the multiplicity is 2. Are you interested
in an open-shell molecule? If so, you should use another software's PM6
implementation which is capable of open-shell. If you are interested in the
closed-shell, you made an error in your input file.
On 1/20/2017 8:13 AM, M_Chikira wrote:
> 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 RANGE CHECKING:
>
> 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
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 20 2017 - 21:00:02 PST
