Dear Pengfei,
Thank you so much for the response. I had checked the web page given. But
the link for downloading the script from "Gaussian 09 fix" is not working.
Meanwhile I tried the Merz-Kollman RESP charge calculation using
IOP(6/50=1,6/41=10,6/42=17). When the log file from this calculation is
used in the third step of MCPB.py to generate the mol2 files, it works. Is
that a correct way since the data file for antechamber is generated using
IOP(6/50=1)?
Shahila
On Tue, May 21, 2019 at 9:21 PM Pengfei Li <ambermailpengfei.gmail.com>
wrote:
> Dear Shahila,
>
> Did you use Gaussian09 rev B.01 for the Merz-Kollman population analysis?
> If so, please check the "Gaussian 09 fix" term in this webpage:
> http://ambermd.org/bugfix_lists_old/bugfixesat.html <
> http://ambermd.org/bugfix_lists_old/bugfixesat.html>.
>
> Hope it helps,
> Pengfei
>
> > On May 17, 2019, at 4:02 AM, Shahila Muhammed <shahilaorganica.gmail.com>
> wrote:
> >
> > Dear AMBER users,
> >
> > I was trying to to get the parameters for an Iron complex using MCPB.py.
> I
> > did the Gaussian calculations in G09. In the third step to get the mol2
> > files of the residues, I am getting the following error
> >
> > "The length of coordinates and ESP charges are different!"
> >
> > Is it because the MK RESP charge calculation output is not in the format
> > needed? What can i do to resolve this?
> >
> > Thank you
> > --
> > Shahila Muhammed
> > Research Scholar
> > National Institute of Technology Calicut
> > Kozhikode, India
> > _______________________________________________
> > 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
>
--
Shahila Muhammed
Research Scholar
National Institute of Technology Calicut
Kozhikode, India
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Received on Wed May 22 2019 - 05:30:03 PDT
