VMD-L Mailing List

From: Wesley Smith (wesley.hoke_at_gmail.com)
Date: Thu Feb 21 2008 - 17:10:28 CST

> 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? ???

thanks,
wes