[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB

[Osmair Oliveira]

If you will use Lennard-Jones potential, you can combine both epsilons:
AB = sqrt(AA*BB)

Osmair

> Date: Tue, 24 Aug 2010 15:48:56 -0400
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB
> 
> 
> 
> Rohit Malshe wrote:
> > Dear all, 
> > 
> > I want to use a system in which 
> > 
> > Epsilon AA = 1 and Epsilon BB = 0.5.  
> > 
> > But I want to use Epsilon AB = 1.5. 
> > 
> > How do I do that in gromacs? 
> > 
> > 
> 
> http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials
> 
> -Justin
> 
> -- 
> ========================================
> 
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
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