Hi Hafiz,
Can you send a separate email to my email address (ambermailpengfei.gmail.com <mailto:ambermailpengfei.gmail.com>) by following the suggestions in the "Question" section in the webpage:
http://ambermd.org/tutorials/advanced/tutorial27/index.htm <
http://ambermd.org/tutorials/advanced/tutorial27/index.htm>? I can help to check.
Pengfei
> On Oct 7, 2019, at 6:58 AM, Hafiz Saqib Ali <hafizsaqib.ali.manchester.ac.uk> wrote:
>
> Dear Amber Users,
>
> I am trying to generate the parameters of a Non-Heme system that have Iron (Fe) as a metal. I am fallowing this tutorial: (http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm)
>
> I am facing this error.
>
> ******************************************************************
>
> * *
>
> *======================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 "/opt/apps/apps/intel-17.0/amber/18-at19-may2019/bin/MCPB.py", line 684, in <module>
>
> premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
>
> File "/opt/apps/apps/intel-17.0/amber/18-at19-may2019/lib/python2.7/site-packages/pymsmt/mcpb/resp_fitting.py", line 469, in resp_fitting
>
> chgs = read_resp_file('resp2.chg')
>
> File "/opt/apps/apps/intel-17.0/amber/18-at19-may2019/lib/python2.7/site-packages/pymsmt/mcpb/resp_fitting.py", line 24, in read_resp_file
>
> chgs.append(float(i))
>
> ValueError: invalid literal for float(): 20.058288-56.703649-15.155002
>
> I have used Gaussian 09 for optimization, frequency calculation and Merz-Kollman population analysis.
>
> I am facing this error at the 4th step of this tutorial where the ChgModB is used to perform the RESP charge fitting and generate the mol2 files.
>
>
> I am highly acknowledged for your positive anticipation.
>
>
>
> Thanks
> Hafiz
>
>
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Received on Mon Oct 07 2019 - 07:30:03 PDT
