Dear Sir
I have heme containing protein. I have trying to get force field parameter
of heme via MCPB.py.
MCPB.py second step is successfully completed but in third step resp charge
calculation.
I am surprised that ESP charge through Gaussian is good but resp charge is
to much high
some carbon charges is 2.204 or -2.0254 and some hydrogen atom charges is
-1.231 or 1.2521 some atom charges is upto 6.321.
So i need your suggestion should i go with RESP charge or ESP charges.
Thanking You
Aashish
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Received on Mon Nov 26 2018 - 05:00:03 PST
