VMD-L Mailing List
From: Alexander Spaar (a.spaar_at_mx.uni-saarland.de)
Date: Tue Apr 19 2005 - 03:58:55 CDT
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Hi,
some days ago I posted a similar message concerning the import of
UHBD-grid files.
I tried the *.grd and the *.grid option of vmd, as well with the binary
as with
the ascii-grids. However, the formats are somehow different. The *.grid
format seems
to be similar, it gives no error message, but still doesn't display the
maps.
Do you think it is difficult to write a script or a plugin for this file
format?
The header looks as follows:
title (a72)
scale, dum2, idum1, idum2, idum3, idum4, idum5 (2e12.6,5i7)
im, jm, km, h, ox, oy, oz (3i7,4e12.6) (im, jm, km: grid dimensions; h:
spacing; ox, oy, oz: grid origin)
dum3, dum4, dum5, dum6 (4e12.6)
dum7, dum8, idum6, idum7 (2e12.6,2i7)
followed by the grid slices:
l, jm, km (l=1,im)
...
For example:
POTENTIAL (kT/e)
1.00000e+00 0.00000e+00 -1 0 193 1 193
193 193 193 1.00000e+00-8.92430e+01-9.75055e+01-1.06581e+02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0 0
1 193 193
-4.64098e-10 -5.09704e-10 -5.59465e-10 -6.13721e-10 -6.72837e-10
-7.37199e-10
-8.07223e-10 -8.83348e-10 -9.66042e-10 -1.05580e-09 -1.15316e-09
-1.25866e-09
-1.37291e-09 -1.49651e-09 -1.63014e-09 -1.77446e-09 -1.93021e-09
-2.09814e-09
...
Many thanks,
Alex
John Stone wrote:
>Hi,
> If you can provide me with an example file, I could certainly
>have a look and determine how difficult it would be to write a new
>potential map reader plugin for this format.
>
>Thanks,
> John Stone
> vmd_at_ks.uiuc.edu
>
>On Fri, Apr 15, 2005 at 06:09:09PM -0700, Mengjuei Hsieh wrote:
>
>
>>Hi,
>>
>>I am wondering that Is there any future plan for VMD to include
>>function that read-in AMBER pbsa electrostatic potential map ?
>>
>>Thanks,
>>--
>>Mengjuei Hsieh
>>
>>
>
>
>
-- --------------------------------------------------------- Dr. Alexander Spaar Center for Bioinformatics Saarland University PO Box: 15 11 50 D-66041 Saarbrücken Tel: +49-681-302-64168 e-mail: a.spaar_at_mx.uni-saarland.de ---------------------------------------------------------
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- In reply to: John Stone: "Re: AMBER pbsa electrostatic potential map"
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