[gmx-users] Simulation in NPgT ensemble

Own 12121325 own12121325 at gmail.com
Mon Sep 25 10:38:09 CEST 2017

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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