[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

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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