VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Apr 25 2003 - 17:28:48 CDT

Ioana,
  At present you can only do this with Tcl scripts, but we are working
on improving this, when I have something better available for testing
I'll let you know. I'll have to defer to the NAMD team on questions
regarding NAMD unit cell output.

  John

On Fri, Apr 25, 2003 at 01:34:41PM -0700, Ioana Cozmuta wrote:
> Hi John,
>
> I have a question related to unit cell parameters values. When I load a
> pdb file and then a .dcd trajectory corresponding to some NPT dynamics is
> there a way to monitor in VMD the unit cell parameters and retrieve the
> values at each step? Or at least for a fixed frame what is the way to get
> the values of the UC parameters? Do you happen to know what is the way to
> output the values for the UC during dynamics in NAMD?
>
> Thanks in advance,
> Ioana 

-- 
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