VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Mar 11 2009 - 13:55:37 CDT

Hi,
  One issue with adding record length checking for the
charmm pbeq plugin is that the file format doesn't incorporate
a magic number following a record length marker, so we don't
have as reliable a way to be certain we've got a file with
32-bit vs. a 64-bit record length markers. That said,
I'm coding something up, and will see if it works better than what
we've got there now. The DCD plugin had the nice property of
having a magick number immediately subsequent to the record length
marker, making it a straightforward combination of tests...

Cheers,
  John

On Mon, Mar 09, 2009 at 12:57:21PM -0400, Axel Kohlmeyer wrote:
[fortran record length markers...]
> it doesn't look like the pbeqplugin has support for that,
> so basically copying the "black magic" from dcdplugin should
> do the trick (or most of it). 

-- 
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