VMD-L Mailing List

From: mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Thu Apr 21 2011 - 10:37:31 CDT

          First of all thank you so much , i will incorporate these changes
in the script and let you know.I am currently using VMD 1.8.7.

On Thu, Apr 21, 2011 at 8:52 PM, John Stone <johns_at_ks.uiuc.edu> wrote:

>
> Hi,
> Before, looking into this further, the first thing I see that is a
> problem with your script is that you're using the old "mol load" command,
> and not forcing VMD to wait until the DCD file is completely loaded.
> I would suggest rewriting the script using the "mol new" and "mol addfile"
> commands ("mol load" will be removed from VMD soon), and add "waitfor all"
> to
> the end of the "mol new" and "mol addfile" commands to ensure that the
> trajectory is completely loaded before the script continues processing.
>
> The next question is which version of VMD you're using?
>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Thu, Apr 21, 2011 at 02:40:07PM +0530, mohan maruthi sena wrote:
> > Hi ,
> > I want to fit dcd from .dcd files of vmd and i have written a
> code
> > in tcl, actually its running well but for some files its giving error
> as
> > follows:
> > Matrix: Warning: no convergence (0.00000000<785.03826904 after 1000
> > iterations).
> [...]
> >
> > I am attaching the code ,please help me to fix this.
> >
> > Thanking you,
> > K.Mohan Maruthi
> > CCNSB,
> > IIIT-H
>
>
>
> --
> NIH Resource 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/ Fax: 217-244-6078
>