VMD-L Mailing List

From: Mengjuei Hsieh (mjhsieh_at_gmail.com)
Date: Tue Apr 19 2005 - 18:05:49 CDT

Hi John,

This is the format, first it comes with invariant commented headers,
then the grid size, origin, grid number, then finally the potential
value like this:

 # the following data is provided:
 # h, gox, goy, goz
 # xm, ym, zm
 # phi(1:xmymzm) in kcal/mol-e
 # mapping between (i,j,k) and phi index:
 # i + xm * ( j-1 + ym * ( k-1 ) )
 # obtaining coordinates: xg = gox + h*i;
 # yg = goy + h*j; zg = goz + h*k
 0.500000000000000 8.48434360032879 3.50733980000000 5.25667429967121
 63 85 79
 -0.685886647608785 -0.692272931164146 -0.698618767180744 [deleted]

I also put an example data package in
http://apple.sysbio.info/~mjhsieh/files/pbsa_potential.tbz, you can
open the structure with parm7/rst7 VMD options.

Thanks 

-- 
Mengjuei
On 4/18/05, John Stone <johns_at_ks.uiuc.edu> 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