VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Feb 21 2008 - 15:35:07 CST
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On Thu, 21 Feb 2008, Wesley Smith wrote:
WS> Hi,
hi wes,
WS> I'm curious if anyone is using the VASP CHGCAR plugin. I have some
WS> data in this format that is 90x80x84. I've counted the values in the
WS> file and there are precisely this many. Strangely enough, when the
WS> data is loaded into VMD, I get a volume size of 91x81x85. All of the
yep, the molfile plugin for this increases the number of gridpoints
in each dimension by one. i guess this is a hack to have the proper
spacing with periodic display or so... there are no comments explaining
why this is done.
cheers,
axel.
WS> values in the VolumetricData class are based on this off by 1 in each
WS> dimension reading. Has anyone else had his problem?
WS>
WS> thanks,
WS> wes
WS>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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