[gmx-users] 2D NPT simulations

Sai Pooja saipooja at gmail.com
Sat Mar 13 03:14:31 CET 2010

What is the best way to carry out 2D NPT simulations in gromacs?

Currently, I have started with a system of single layer of particles in the
xy plane, set pbc=xy and used semiisotropic pressure in the barostat.
However, since the box size/volume will change during the course of an NPT
simulation, what is the best way to restrict motion in the z-direction? Is
using walls a good option? If yes, what is the best way to use them?

Quaerendo Invenietis-Seek and you shall discover.
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