Hi Eugene,
The error is related to your Gaussian output file of the large model. Did you use Gaussian09 to perform the calculation? And did you specify that (using “software_version” keyword) in your MCPB.py input file?
Kind regards,
Pengfei
> On Jul 31, 2017, at 5:59 AM, Eugene Cha <eugenekhcha.gmail.com> wrote:
>
> I get the following error during step 3 of MCPB.py
>
> How do I address this issue?
>
> Thank you so much for your time and advice
>
>
> Eugene
>
>
>
>
> ******************************************************************
>
> * *
>
> *======================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 "/Users/eugenecha/anaconda3/bin/MCPB.py", line 684, in <module>
>
> premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
>
> File
> "/Users/eugenecha/anaconda3/lib/python3.6/site-packages/pymsmt/mcpb/resp_fitting.py",
> line 441, in resp_fitting
>
> get_esp_from_gau(mklogf, espf)
>
> File
> "/Users/eugenecha/anaconda3/lib/python3.6/site-packages/pymsmt/mol/gauio.py",
> line 692, 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!
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Received on Mon Jul 31 2017 - 15:00:02 PDT
