VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Feb 21 2008 - 15:35:07 CST

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.