VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Feb 21 2008 - 17:18:50 CST

On Thu, Feb 21, 2008 at 6:10 PM, Wesley Smith <wesley.hoke_at_gmail.com> wrote:
> > 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.
>
> What do you mean by "this is a hack to have the proper spacing with
> periodic display"? I don't really follow. Is it copying the first
> element in each dimension to the extra space? ???

it does not look like it. please see for yourself.
i remember that this was needed for older versions of VMD.
cheers,
    axel.
>
> thanks,
> wes
>
> 

-- 
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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.