[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[h5md-user] box and observables
From: |
Konrad Hinsen |
Subject: |
[h5md-user] box and observables |
Date: |
Thu, 19 Sep 2013 16:20:01 +0200 |
First, some good news: I can convert my protein trajectories to
H5MD+Mosaic format, and I have a simple molecular viewer to look at
them. All that seems to work fine for non-periodic systems.
While looking at the extension to periodic systems, I noticed what
looks like a mistake.
In the particles group, each subgroup has its own box subgroup.
However, in the observables group, there is only one box subgroup for
all observables and all subgroups of observables. This implies that
all observables must use the same time sampling grids. It doesn't
really make sense to allow different sampling for the coordinates of
each subgroup but not for the observables, which is why I suppose this
is a mistake.
Konrad.
--
---------------------------------------------------------------------
Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
ORCID: http://orcid.org/0000-0003-0330-9428
Twitter: @khinsen
---------------------------------------------------------------------
- [h5md-user] box and observables,
Konrad Hinsen <=
- Re: [h5md-user] box and observables, Peter Colberg, 2013/09/19
- Re: [h5md-user] box and observables, Konrad Hinsen, 2013/09/20
- Re: [h5md-user] box and observables, Peter Colberg, 2013/09/20
- Re: [h5md-user] box and observables, Konrad Hinsen, 2013/09/23
- Re: [h5md-user] box and observables, Felix Höfling, 2013/09/23
- Re: [h5md-user] box and observables, Konrad Hinsen, 2013/09/23
- Re: [h5md-user] box and observables, Felix Höfling, 2013/09/23
- Re: [h5md-user] box and observables, Peter Colberg, 2013/09/23
- Re: [h5md-user] box and observables, Felix Höfling, 2013/09/24
- Re: [h5md-user] box and observables, Peter Colberg, 2013/09/24