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Re: [h5md-user] H5MD for proteins
From: |
Konrad Hinsen |
Subject: |
Re: [h5md-user] H5MD for proteins |
Date: |
Tue, 10 Sep 2013 12:27:20 +0200 |
Pierre de Buyl writes:
> Peter followed your suggestion to use compact datasets and units are back in
> the
> specification, as attributes to the datasets. See
> http://nongnu.org/h5md/draft.html#time-dependent-data and
> http://nongnu.org/h5md/draft.html#time-independent-data
Great!
> Anyway, H5MD does not mandate the presence of mass data, nor of
> species data. You can have a valid H5MD file with only, say,
> positions.
Indeed.
I'll start producing some trajectories and see how far I get.
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
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- [h5md-user] H5MD for proteins, Konrad Hinsen, 2013/09/09
- Re: [h5md-user] H5MD for proteins, Pierre de Buyl, 2013/09/09
- Re: [h5md-user] H5MD for proteins, Konrad Hinsen, 2013/09/10
- Re: [h5md-user] H5MD for proteins, Olaf Lenz, 2013/09/10
- Re: [h5md-user] H5MD for proteins, Konrad Hinsen, 2013/09/10
- Re: [h5md-user] H5MD for proteins, Olaf Lenz, 2013/09/10
- Re: [h5md-user] H5MD for proteins, Konrad Hinsen, 2013/09/10