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 - 04:30:02 PDT
