[gmx-users] mixed 1-4 scaling factor

[Christopher Neale]

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

Hello,

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:
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-June/090120.html

And I also found this post, but it is not very clear.
https://www.mail-archive.com/gromacs.org_gmx-users@maillist.sys.kth.se/msg03639.html

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


All the best,
Qinghua


--
Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.