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?
http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials and
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.
Mark
-Many thanks, Chrysostomos
--- Στις *Παρ., 22/10/10, ο/η Justin A. Lemkul /<[email protected]>/*
έγραψε:
Από: Justin A. Lemkul <[email protected]>
Θέμα: Re: [gmx-users] LJ cut-off distance
Προς: "Discussion list for GROMACS users" <[email protected]>
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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