[gmx-users] pressure coupling without pbc

MURAT OZTURK murozturk at ku.edu.tr
Wed Oct 9 13:57:11 CEST 2013


I have read somewhere in the list that I cannot do pressure coupling
without pbc.

What I essentially need is a box with impermeable walls, that get smaller
as the simulation proceeds.

I do anisotropic pressure coupling with two impermeable walls (in xy axis)
for another simulation, and it works.

I basically need 4 more walls and isotropic pressure coupling, is this
entirely impossible in GROMACS?



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