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From: | Jakub Krajniak |
Subject: | [h5md-user] Additional properties of particles |
Date: | Thu, 06 Nov 2014 16:11:23 +0100 |
User-agent: | Mozilla/5.0 (X11; Linux x86_64; rv:31.0) Gecko/20100101 Thunderbird/31.2.0 |
Hi,Recently I started to use H5MD (thanks to Pierre de Buyl) but I would like to propose additional properties that seems to be missing. 1. The particle charge 'q'. It should behave like the 'mass' property and could be both time-dependent and time-independent.
2. The 'resnr' that will behave like current 'species'. That property should group the particles in molecules. The .gro and .pdb file format have something similar. The residue name is not so important as it could be solved outside the h5md.
Looking forward for some comments or maybe suggestion how to use current specification to get the same behaviour.
Best regards, Jakub Krajniak -- Jakub Krajniak, Computer Science Department @ KU Leuven mob. +32 477 688 404 room: 200a 01.41 Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
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