Hi Ravi,
I have solved the problem. There is one more H in the molecular. I haven't
found it at first.
Thanks anyway for your kindness.
Rgds,
C.Q.
Date: Fri, 11 Jan 2013 10:28:09 +0530
From: Ravi Tripathi <abhi.rt8687.gmail.com>
Subject: Re: [AMBER] antechamber problem
To: AMBER Mailing List <amber.ambermd.org>
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<CADCGM1Y_xAJoFj_rhmhnA=kr-E17rrcEY4z0NyB9=-HyfcpnMg.mail.gmail.com>
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Dear C.Q.
Can you please mention which command you are running?
Thanks
Ravi
On Fri, Jan 11, 2013 at 8:45 AM, Changqing Yan <ycqchemical.gmail.com>wrote:
> Dear,
>
> When I want to use antechamber script to transform a molecular in pdb
> format to mol2 format, it returns the error information as:
>
> Running: /usr/local/amber9/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
> ANTECHAMBER_AC.AC <http://antechamber_ac.ac/> -p gaff
>
> Total number of electrons: 245; net charge: 0
> Number of electrons is odd: 245
> Please check the total charge and your -nc flag
>
>
> However, when I check my molecular, I found no problem. How can I solve
> this problem?
>
> The pdb file of the molecular is attached for your information.
>
> Rgds,
> C.Q.
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Received on Fri Jan 11 2013 - 22:00:02 PST
