[gmx-users] PBC only on x and y in an NPT ensemble

Chrisostomos Batistakis tomyvanbatis at gmail.com
Tue Sep 9 09:58:32 CEST 2014

Dear all

I would like to simulate coarse grained thin polymer films supported on a
wall or a substrate (I don't really mind) but with the one interface to be
free. I would like to do this under NPT conditions.

I would expect that this can only be done by putting pbc=xy, as in the to
the following study:


but this option is not supported in GROMACS without the usage of walls.

Is there any other way to simulated supported films in GROMACS under NPT

Thanks in advance, Tommy

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