VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Tue Mar 22 2005 - 13:15:35 CST

On Tue, 22 Mar 2005 15:57:02 +0000 Keith Refson wrote:

hi keith,

the grd-plugin documentation gives two URLs:

<http://honiglab.cpmc.columbia.edu/grasp/grasp_contents.html#A.2> and
<http://trantor.bioc.columbia.edu/delphi/doc/file_format.html>

the current plugin code seems to expect a fortran style record length
indicator with a value of 20 and uses that to detect the endianness,
which is where it kicks you out.

hope this helps,
        axel.

> 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
> 

--
=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.