AMBER Archive (2006)

Subject: AMBER: Charge fitting in Amber

From: Changge Ji (jcg_at_itcc.nju.edu.cn)
Date: Tue Nov 28 2006 - 10:50:20 CST

Hi ,folks.

  In 2003 amber force field (Duan et al) , during the fitting procedure, "charge of each amino acid was represented by a dipeptide fragment consisting of the amino acid residue and the terminal groups (Ace- and -Nme)". And charge of each atom in molecue (Ace- and -Nme) was fitted using RESP method .

What technique was used to guarantee total charge for each amino acid residue was 0 ,-1 or +1.

Many thanks .!!!

Changge Ji
2006-11-29

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