AMBER Archive (2004)

Subject: AMBER: MD simulation at pH=1

From: Kijeong Kwac (pine994_at_naver.com)
Date: Wed Nov 03 2004 - 22:20:01 CST

Dear All:
I am interested in a simulation of a small peptide or protein in explicit water under the condition corresponding to pH=1.
What I want to know is how to assign the partial charge of H atom which will be attached to the O atom of COO at C-terminus and how to adjust the partial charges of atoms in the residue at C-terminus.
Thank you in advance.

Best regards,
K. Kwac.
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