VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Nov 18 2003 - 14:54:13 CST

Dear Francesca,
  I took a brief look at the EDM files you created with 'ptraj',
and the 'ptraj' source code itself to see what its doing.

>From my understanding of the X-PLOR format (I have the X-PLOR
manual here at my desk as a reference), these are not legal
map files, at least not the form of X-PLOR map format that
I have docs for. I looked at the source code for 'ptraj'
and I may have found a bug in the formatting of these map
files. But, I haven't had time to delve deeply enough to
convince myself that I should email Tom Cheatham a bug
report for 'ptraj' just yet.

Have you been able to load these map files into any other programs?

It may be that with a small tweak I can make VMD more willing to
load the map files 'ptraj' produces, I'll see what I can do.

Thanks,
  John Stone
  vmd_at_ks.uiuc.edu 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349              
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078