[gmx-users] Simulation in NPgT ensemble
André Farias de Moura
moura at ufscar.br
Mon Sep 25 17:15:20 CEST 2017
it is quite well explained in the manual, pcoupltype=surface-tension
On Mon, Sep 25, 2017 at 5:38 AM, Own 12121325 <own12121325 at gmail.com> wrote:
> Dear Gromacs users!
> I wonder to ask whether is possible to perform simulations in NPgT ensemble
> with the explicit definition of the surface tension value. My system is
> composed of the lipid bilayer solvated in water.
> I have found that switching compressibility along x-y to zero and
> introducing bigger negative ref_p along this direction will produce lateral
> tension on the bilayer according to
> g =b*(Pz – Py), where b - is the averaged height of the simulation box
> I wonder to ask if it also can be realized instead via introduction of some
> gamma_tension constant as a scaling factor ?
> Thanks you!
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
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