[gmx-users] mixed 1-4 scaling factor

Christopher Neale chris.neale at alum.utoronto.ca
Fri May 5 17:03:16 CEST 2017

In reply to Mark's comment, it used to be that one could specify separate LJ 1-4 interactions as he suggests, but there is no route to do this for Coulmb 1-4 scaling. Perhaps that haas changed in more recent versions of gromacs. If not, you might consider a variant of the approach that we used ages ago for combining lipid and protein force fields (Berger and OPLS) that have different scaling rules: http://pomes.biochemistry.utoronto.ca/files/lipidCombinationRules.pdf

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Qinghua Liao <scorpio.liao at gmail.com>
Sent: 02 May 2017 18:00:54
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] mixed 1-4 scaling factor


I want to simulate a system using Amber and Glycam force fields together
with gromacs,  I am wondering whether
a scheme of mixed 1-4 scaling factors is available with Gromacs.

I searched the mailing list, and I found this post which no one responded:

And I also found this post, but it is not very clear.

Could someone give me some tips on the problem? Thanks very much!

All the best,

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