AMBER Archive (2009)

Subject: Re: [AMBER] unable to find mopac charges in mopac.out

From: Richard Tseng (richard617_at_gmail.com)
Date: Mon Nov 09 2009 - 13:25:11 CST

Thanks. It is the net charge problem. After fixing, I now can
successfully generate preparation file.

On Mon, Nov 9, 2009 at 9:47 AM, case <case_at_biomaps.rutgers.edu> wrote:
> On Mon, Nov 09, 2009, Richard Tseng wrote:
>>
>> I am using antechamber of AmberTool 1.2.
>> The generated mopac.out is attached in this email.
>
> Note the end of file:
>
>          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 69
>
>                           NO. OF SINGLY OCCUPIED LEVELS =  1
>
> You do not have a closed shell system; is the charge of the molecule actually
> zero?  (If not, you must use the -nc flag to antechamber).  The am1-bcc charge
> calculation only works for closed shell molecules.
>
> However, it's not clear why you didn't get a better error message.  Can you
> send both the pdb file you used as input *and* the exact command line you
> used?
>
> ...dac
>
>
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-- 
Chih-Yuan Tseng (Richard)
Postdoctoral fellow,
Department of Oncology
University of Alberta
Cross Cancer Institute
Edmonton, AB T6G 1Z2 Canada
Office tel: 1-780-6434440 / Cell: 1-780-9082104
Email: chih-yuan.tseng_at_ualberta.ca; richard617_at_gmail.com
Homepage:
http://www.pharmamatrix.ualberta.ca/
http://richardcyt.myweb.hinet.net/
-----------------------------------------------------------
Sent from Edmonton, AB, Canada

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