[gmx-users] LJ cut-off distance
cbatiss at yahoo.gr
Fri Oct 22 17:08:15 CEST 2010
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.
> Many thanks in advance
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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