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[h5md-user] Periodic and non-periodic boundary conditions

From: Peter Colberg
Subject: [h5md-user] Periodic and non-periodic boundary conditions
Date: Mon, 6 May 2013 08:11:29 -0400
User-agent: Mutt/1.5.21 (2010-09-15)

Hi all,

How should we store the boundary conditions of a cuboid/triclinic box?

   \-- group1
        \-- box
             +-- type
             +-- periodic

The periodic boundary conditions could be attached to the “box” group
as a D-dimensional attribute “periodic” of integer type, where each
element indicates whether the dimension is periodic (non-zero value)
or non-periodic (zero). Note that HDF5 does not support booleans [1].

[1] http://www.hdfgroup.org/hdf5-quest.html#bool

Does this scheme cover all possible boundary conditions in your simulations?


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