AMBER Archive (2007)

Subject: Re: AMBER: RESP Charges for Charged Carboxylate in Organic Ligand

From: HL Eastwood (s0237717_at_sms.ed.ac.uk)
Date: Fri Feb 02 2007 - 11:41:50 CST

Hullo Akshey

That charge you mention should be -1. as far as I know unless the
residue charge is neutral the charge has to be stated within the resp
input files (for which you'll need to run the resp procedure with it's
constituent programs rather than simply employing antechamber). The
AMBER manual explains these individual resp programs (ie espgen
respgen resp etc) and their corresponding input files.

I hope that helps!

hayden eastwood

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