VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue May 30 2006 - 15:41:02 CDT

Peter,
  I'm guessing that the problem here is that XPLOR-NIH doesn't
support Charmm-style DCD files with unit cell info etc. By default,
the DCD plugin emits trajectories in Charmm format. If you build a
fresh copy of CatDCD based on the current DCD plugin, you can
override this behavior by setting an environment variable:
  setenv VMDDCDWRITEXPLORFORMAT 1

Let me know if you need more help with this.

  John Stone
  vmd_at_ks.uiuc.edu

On Tue, May 30, 2006 at 02:23:10PM +1000, Peter Jones wrote:
> Hi all,
>
>
> I'm finding that xplor-nih (v 2.9.6) will not read dcd trajectories
> produced by the new catDCD 4.0. I'm using the Mac OSX binaries of
> catDCD 4.0. VMD will read the catDCD 4.0 trajectories, but even if I
> use VMD to write them again, xplor still will not read them. I'm
> wondering if anyone else has this problem and if there's a solution,
>
>
> thanks in advance,
>
>
>
> Peter Jones 

-- 
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