[AMBER] NPA charge for the ligand

From: Mu Xia <muxiachuixue.163.com>
Date: Mon, 15 Oct 2012 15:58:30 +0800 (CST)

Hi all,

I noticed that we can use RESP and AM1-BCC methods to calculate the charge distribution of the ligand while running MD.

My question is: can I use the NPA charge model in order to calculate the atomic point charges of the ligand?

Many thanks!

Mu Xia,
Zhejiang University, China
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Received on Mon Oct 15 2012 - 01:00:06 PDT
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