AMBER Archive (2009)

Subject: [AMBER] query about the charge fitting procedure about C- and N-terminal residues

From: Ye MEI (ymei_at_itcc.nju.edu.cn)
Date: Fri Jun 26 2009 - 04:19:47 CDT

Dear Amber developers,

Recently, I noticed that the atomic charges of N-terminal residues differ
a lot between ff94 and ff03. In ff03 paper, I only found explanation for
the fitting procedure for non-terminal residues. So I am wondering how
the atomic charges were fitted for C- and N-terminal residues. Can
anyone tell me?

best regards,

Ye MEI

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