[AMBER] How to calculate charges for a beta peptide

From: Lalita Shaki <lalitashaky.gmail.com>
Date: Wed, 13 Nov 2013 14:05:58 +0100

I want to simulate a beta pepitde with an Amber force field and for
that I need to determine the partial charges of the beta aminoacids
that constitute my peptide and I am not sure which will be the better
way to do it. I could calculated the RESP charges for each aminoacid
using a helix and a strech conformation, which will be a lot of
calculations since I have at least 6 kind of aminoacids, or I could
calculated the charges for the hole molecule in the helix and strech
conformation. Does anyone which could be the bettere way of doing
this?

Thank you

-- 
Lalita S. Uribe.
Chemist. Universidad Nacional de Colombia
European Master in Theoretical Chemistry and Computational Modeling.
PhD student. Johannes Gutenberg-Universitšt MainzDear amber users,
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Received on Wed Nov 13 2013 - 05:30:03 PST
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