[gmx-users] monolayer and ensembles
reigada at ub.edu
Fri Sep 10 11:36:06 CEST 2004
Dear users of GROMACS,
two days ago I sent a question related to the appropriate procedure
to simulate lipid monolayers, keeping both the normal pressure and the
surface x,y area constant (instead of the constant normal pressure and
constant surface tension algorithm that is implemented in GROMACS).
Andre Farias de Moura kindly answer my question, but we still have some
doubts about constructing the monolayer.
The procedure I am thinking to built the initial configuration of the
monolayer is the following. We place the lipids above a water slab, and
below the water slab and above the lipid array, some vacuum is left.
Then, we want to keep a constant normal pressure (so, z-box will vary)
and a constant surface (x,y)-area (so, surface tension will vary).
Andre (and other gromacs users), is this the correct way to built a
langmuir monolayer? is my proposed ensemble NPAT equivalent to your
proposed NVT ensemble? these are my two questions.
thank you very much,
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