[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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 15 2012 - 01:00:06 PDT