[gmx-users] LJ cut-off distance
Mark.Abraham at anu.edu.au
Fri Oct 22 17:27:26 CEST 2010
On 23/10/2010 2:08 AM, C. Batistakis wrote:
> 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).
Mentioning the real objective, as well asking about a form of its
solution is often productive :-)
> 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?
several places in the manual.
I think you want to use energy group tables, and to modify the
functional form for only substrate-polymer energy group.
> -Many thanks, Chrysostomos
> --- Στις *Παρ., 22/10/10, ο/η Justin A. Lemkul /<jalemkul at vt.edu>/*
> 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.
> > 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
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