[gmx-users] LJ cut-off distance

[C. Batistakis]

Dear Justin

Actually, what I want to do is to kill the attraction part of the LJ substrate-polymer interaction. So, I was thinking to put the cut-off equal the 1,12σ (point with the lowest energy). 

Do you have any other idea how can I have only the repulsion part? 

If not, can you suggest me a further reading about how to use tabulated potentials?

-Many thanks, Chrysostomos

--- Στις Παρ., 22/10/10, ο/η Justin A. Lemkul <jalemkul at vt.edu> έγραψε:

Από: Justin A. Lemkul <jalemkul at vt.edu>
Θέμα: Re: [gmx-users] LJ cut-off distance
Προς: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Ημερομηνία: Παρασκευή, 22 Οκτώβριος 2010, 17:51



C. Batistakis wrote:
> Dear all
> 
> I have a system of polymer chains between 2 substrates. The substrates are FCC lattices consisting of Lennard-Jones particles.  
> I would like to know if it’s possible to handle individually the cut-off distances of the LJ interactions in the system
> 
> For example, I would to use one cut-off distance for the LJ interactions between the particles of the substrate but a different cut-off distance for the LJ interaction between the substrate and the polymers. Is this possible?
> 

No.  There can be only one value of rvdw.  If you want custom potentials, you can use tabulated potentials, but I don't think this directly addresses what you want to do.

-Justin

> Many thanks in advance
> 
> Chrysostomos
> 
> 

-- ========================================

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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