From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat Aug 11 2012 - 14:49:03 CDT
Scaled 1-4 vdw are part of the non-bonded parameters. Just remove the scaled terms and you should be good. Axel.
--
Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
-----Original Message-----
From: Jacqueline Schmidt <jacqueline_schmidt_1983_at_yahoo.com>
Sender: owner-namd-l_at_ks.uiuc.eduDate: Sat, 11 Aug 2012 12:41:20
To: namd-l_at_ks.uiuc.edu<namd-l_at_ks.uiuc.edu>
Reply-To: Jacqueline Schmidt <jacqueline_schmidt_1983_at_yahoo.com>
Subject: namd-l: 1-4 vdw scaling?
Dear NAMD users,
I want to include both electrostatic and vdw interactions for 1-4 interactions.
So I used "exclude scaled1-4" along with "1-4scaling 1.0" to include 1-4 electrostatic interactions.
How should I do the same for vdw? (I changed the 1-4 scaling to check if this would vary the vdw energy and it did not. Hence, I am sure I need some extra commands to include 1-4 vdw interactions). Anyone can help please?
Thanks
Jackie
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