Hi Mohamed,
It is about the version of Gaussian you used.
As noted in the webpage: http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm <http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm> that
“There is a bug in Gaussian09 rev B.01 when doing the Merz-Kollman population analysis. Please following the "Gaussian 09 fix" section in the Bug Fix Webpage <
http://ambermd.org/bugfixesat.html> to solve the problem."
Hope it helps,
Pengfei
> On Nov 19, 2019, at 12:20 PM, Mohamed M. Aboelnga <mohamedm.aboelnga.mail.concordia.ca> wrote:
>
> Hello Amber users,
>
> I am trying to parametrize a Heme group using MCPB.py and I have obtained this error in step 3 of the parametrization procedures. It will be appreciated if anyone could help me addressing this issue. Thanks
>
> *======================RESP Charge fitting=======================*
> * *
> ******************************************************************
> ***Generating the 1st stage resp charge fitting input file...
> ***Generating the 2nd stage resp charge fitting input file...
> ***Doing the RESP charge fiting...
> Traceback (most recent call last):
> File "/cvmfs/restricted.computecanada.ca/easybuild/software/2017/avx2/MPI/gcc5.4/cuda/MCPB.py", line 684, in <module>
> premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
> File "/cvmfs/restricted.computecanada.ca/easybuild/software/2017/avx2/MPI/gcc5.4/cuda/python3.6/site-packages/pymsmt/mcpb/resp_fitting.py", line 441, in resp_fitting
> get_esp_from_gau(mklogf, espf)
> File "/cvmfs/restricted.computecanada.ca/easybuild/software/2017/avx2/MPI/gcc5.4/cuda/python3.6/site-packages/pymsmt/mol/gauio.py", line 694, in get_esp_from_gau
> raise pymsmtError("The length of coordinates and ESP charges are different!")
> pymsmt.exp.pymsmtError: The length of coordinates and ESP charges are different!
>
>
>
> Sincerely,
> Mohamed M. Aboelnga, PhD
> Postdoctoral Fellow
> Centre for Research in Molecular Modeling (CERMM)
> Concordia University, Montreal, Quebec, CANADA
>
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Received on Wed Nov 20 2019 - 20:00:02 PST
