VMD-L Mailing List

From: Justin Gullingsrud (justinrocks_at_gmail.com)
Date: Tue Mar 22 2005 - 11:44:16 CST

Hi,

Could you try again with VMD 1.8.3 and let us know if you get the same
problem? Failing that, here is some information from the source code
which may be helpful:

/*
 * "unformatted" binary potential map, as used by Grasp and DelPhi
 *
 * Format (fortran):
 * character*20 uplbl
 * character*10 nxtlbl,character*60 toplbl
 * real*4 phi(n,n,n)
 * character*16 botlbl
 * real*4 scale,oldmid(3)
 *
 * Where n is the length in grid units of each edge of the grid.
 *
 * More information can be found at:
 * <http://honiglab.cpmc.columbia.edu/grasp/grasp_contents.html#A.2>
 * <http://trantor.bioc.columbia.edu/delphi/doc/file_format.html>
 */

Cheers,
Justin

On Tue, 22 Mar 2005 15:57:02 +0000, Keith Refson <kr_at_isise.rl.ac.uk> wrote:
> I'm attempting to write a utility to import some charge-density data into VMD.
> The data is on a regular grid, and I'm attempting to convert it to .grd file
> format. I had a working version with an earlier version of vmd, but with 1.8.2
> I get a file format error reported on attempting to read it into vmd.
>
> Unable to open file with plugin of type grd
> Improperly formatted file header: uplbl.
>
> Can someone help me out with some documentation of the format required
> and hopefully an example .grd file I can use as a template?
>
> Thanks
>
> Keith Refson
> --
> Dr Keith Refson,
> Building R3
> Rutherford Appleton Laboratory
> Chilton
> Didcot kr AT isise
> Oxfordshire OX11 0QX DOT nd DOT rl DOT ac DOT uk
> 

-- 
The spirit of Plato dies hard.  We have been unable to escape the
philosophical tradition that what we can see and measure in the world
is merely the superficial and imperfect representation of an
underlying reality.
                -- S.J. Gould, "The Mismeasure of Man"