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.
Thank you for your answer in advance.
Greetings
Zuzana
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.
Thank you for your answer in advance.
Greetings
Zuzana
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