Hello,
If you want to create RESP charges you will need the Gaussian
software. With antechamber you can create the input files and read the
gaussian output file to generate these RESP atomic charges.
What do you mean with PM3 atomic charges? Is this Mulliken? In our
team we generaly use AM1-BCC (AM1 with Bond Charge Correction) to
generate atomic charges for ligand. Here is the command line:
antechamber -i molec.mol2 -fi mol2 -o molec.prepi -fo prepi -c bcc -nc
0
I hope this will help you,
Regards
Florent Barbault
On Thu, 29 Jan 2009 08:08:47 +0000
m m <m-22.hotmail.fr> wrote:
>
>
> HI,
>
> 1/ I want to generate RESP charge with =
>
> antechamber - abc.log -fi gout -o abc.prepi -fo abc.prepi -c esp
>
> I have this message error=
>
> ""No atom read in, the gaussian output file may not complete, exit""
>
>
> 2/ Is it possible to generate PM3 charge in amber??
>
> Thanks in advance.
>
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-------------------------------------------------
Dr Florent Barbault
Maitre de conferences / Assistant professor
NEW ADDRESS !!!
Universite Paris Diderot
Laboratoire ITODYS
15 rue Jean de Baïf, bâtiment Lavoisier
75013 Paris FRANCE
http://www.itodys.univ-paris7.fr/
tel : (33) 01-57-27-88-50
e-mail : florent.barbault.univ-paris-diderot.fr
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Received on Fri Jan 30 2009 - 01:34:37 PST
