[gmx-users] difference between pbc = full and pbc =xy
gmx3 at hotmail.com
Fri Apr 4 03:50:40 CEST 2008
All options are described in share/html/online/mdp_opt.html
pbc=xy is what you would (probably) guess pbc in x and y only.
pbc=full is replaced by periodic_molecules, such that it can also
be used with pbc=xy.
> From: zhoubo81 at gmail.com
> To: gmx-users at gromacs.org
> Date: Thu, 3 Apr 2008 11:55:22 +0800
> Subject: [gmx-users] difference between pbc = full and pbc =xy
> Dear all,
> I want to simulate an infinite inorganic surface in gmx 3.3.3 recently. As I
> know, pbc = full is required for the bonded interaction on the edges. When I
> check the newly CVS version, a new set named "pbc = xy" is implemented. I
> wonder if there is something different between the two sets. Thanks in
> gmx-users mailing list gmx-users at gromacs.org
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