Zuzana Benkova wrote:
Dear GROMACS users,
my system is composed of a repulsive surface with chains grafted on it
and other free chains above this immobilized system. I am hesitating
whether to use dispersion corrections for the pressure and energy or
not. Without these corrections the repulsion of the grafting surface
increases which is understandable. This is however, no a problem because
under such conditions I can decrease this repulsion by the manipulation
of LJ parameters. However, I think that the dispersion corrections are
necessary for representation of the interactions between the bulk free
chains wetting the anchored chains. Though in the melt they should be
screened, but I am varying the densities of the system and not all cases
represent melt situation. I have checked the mailing list but I have not
found satisfactory answer. I have not found some way how to treat long
range interactions of heterogeneous system.
My next question is very trivial, but I can not find in Manual and other
sources meaning of AllEnerPres.
I can't comment on the first question, but in this case note that "AllEnerPres"
is not a valid option. The three options for DispCorr are "no," "Ener," and
"EnerPres." These indicate the terms that dispersion correction affects, either
nothing, energy only, or both energy and pressure.
-Justin
Thank you for your answer in advance.
Greetings
Zuzana
--
========================================
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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