Hi Shahila,
Sorry for the link does not work. You can get the script from this webpage: http://www.ub.edu/cbdd/?q=content/gaussian09-bug-fix <http://www.ub.edu/cbdd/?q=content/gaussian09-bug-fix>.
I am not sure whether the method you used will solve the problem correctly, but 6/41=10 and 6/42=17 seem to be over-kill for ESP points calculation.
Hope it helps,
Pengfei
> On May 22, 2019, at 8:20 AM, Shahila Muhammed <shahilaorganica.gmail.com> wrote:
>
> 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 <mailto: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> <
>> 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
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>>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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>>
>
>
> --
> Shahila Muhammed
> Research Scholar
> National Institute of Technology Calicut
> Kozhikode, India
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Received on Sat Jun 01 2019 - 12:30:02 PDT
