VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue May 15 2018 - 14:53:22 CDT

Hi,
  There are two different VMD plugins that load Delphi output.
One is for "unformatted" binary Grasp/Delphi output (grdplugin),
which follows this structure:
 * "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.

The other VMD plugin reads "formatted ASCII potential maps.

Did you try using the correct VMD plugin to read your file?

Best,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, May 10, 2018 at 07:03:43PM -0500, Andy Liu wrote:
> Hi All,Â
> I generated a .phi file with Delphi and got the following error when
> trying to load the file with vmd. I am not quite sure how to interpret or
> address this error.Â
> Improperly formatted file header: uplbl. 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/