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
Received on Tue May 21 2019 - 09:00:02 PDT
