[gmx-users] LJ-Buckham potential

[Narjes Khosravian]

Hi Mark,


I have read the PFD file prepared by Gareth Tribello, is there any other PDF you mean?


Anyways, in the manual by Gareth Tribello it was not defined that when we have both potential (LJ and BLS) in one simulation what should be the default of non bound function? Should it be 1, which is related to LJ or 2 that is related to BKS?



Thanks for your answer,

Narjes

 Narjes Khosravian
 Postdoc Researcher
 Department of Physics, Materials and Surface Theory
 Chalmers University of Technology
 SE-412 96 Göteborg, Sweden


________________________________
From: Mark Abraham <mark.j.abraham at gmail.com>
Sent: Thursday, June 8, 2017 11:59:39 AM
To: Narjes Khosravian
Subject: Re: LJ-Buckham potential

Hi,

Please keep the discussion on the list. The first PDF discusses nbfunc. Why is the problem unsolved?

Mark

On Thu, Jun 8, 2017 at 10:58 AM Narjes Khosravian <narjes.khosravian at chalmers.se<mailto:narjes.khosravian at chalmers.se>> wrote:

Is there any guideline for that?

My exact question is about topology file for  using tabulated potential.  What should be the statement
mentioning nbfunc ( and combination-rule) in .top file when I wanted to have both potential (LJ and BKS)?
Best,
Narjes



 Narjes Khosravian
 Postdoc Researcher
 Department of Physics, Materials and Surface Theory
 Chalmers University of Technology
 SE-412 96 Göteborg, Sweden