[gmx-users] non bonded interactions

mark.abraham at anu.edu.au mark.abraham at anu.edu.au
Sun Feb 10 22:03:36 CET 2008

----- Original Message -----
From: Sheyore Omovie <omovie_johnnie at hotmail.com>
Date: Monday, February 11, 2008 2:04 am
Subject: RE: [gmx-users] non bonded interactions
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi Xavier,
> I get your point. Perhaps I should just state what I want to do.
> I am trying to get a no interaction reference state for my main 
> simulation. i.e wherein the atoms will behave like ideal gas 
> spheres (excluded volume would not be affected). leaving the 
> dispersion term in vdw and turning off all other non bonded may 
> accomplished this, I guess this is not possible.

Well, turning off all nonbonded interactions just won't achieve this. You might be able to hack a solution by removing the charges in your topology and either editing the L-J interaction, or using a tabulated potential, but you'll have to investigate chapters 4 and 5 of the manual thoroughly for this.


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