Hi,
I'm trying to parameterise a Cobalt(III) complex using MCPB.py and I've encountered this error: the charges and atom numbers are mismatch for the standard model! In the step MCPB.py -i 8c3w.in -s 3.
The files generated so far are: resp1.chg, resp1.in, resp1.out, resp1.pch, resp1_calc.esp, resp2.chg, resp2.in, resp2.out, resp2.pch and resp2_calc.esp for the large model from my QM calculations.
What I do not understand is the only difference between the large model and the standard model are the ACE and NME caps on the backbone, these have an overall charge of 0 according the resp1.out file.
There is a difference in number of atoms between the large and standard model but the charge between both models are the same.
What should I do to fix this mismatch?
Kind regards,
Emilie
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Received on Sat Aug 12 2023 - 10:30:01 PDT
