[AMBER] RESP charge calculation

From: Aashish Bhatt <aashish.ph16221.inst.ac.in>
Date: Mon, 26 Nov 2018 18:13:09 +0530

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
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

AMBER mailing list
Received on Mon Nov 26 2018 - 05:00:03 PST
Custom Search