VMD-L Mailing List

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Wed May 25 2016 - 22:05:21 CDT

Oops, don't know how that happened. Thanks for pointing this out.

So here is my question. What is the difference between the following two
ways?

..
set sel [atomselect top "?? condition ??"]
for {set i 0} {$i < $nf} {incr i 1} {
     $sel frame $i
     $sel update
     ...
}

As opposed to

..
for {set i 0} {$i < $nf} {incr i 1} {
     molinfo top set frame $i
     set sel [atomselect top "?? condition ??"]
     ...
}

I am trying to look for choline Nitrogens within a specific distance of
aromatic side chains, and I am getting different results based on these two
methods.

Regards,
Chitrak

On Wed, May 25, 2016 at 10:52 PM, John Stone <johns_at_ks.uiuc.edu> wrote:

> I'm afraid your email appears to have been truncated, and thus
> nobody will be able to answer your question.
>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Wed, May 25, 2016 at 02:07:49PM -0400, Chitrak Gupta wrote:
> > Hello,
> >
> > I have this general question. When scripting in VMD, what is the
> difference
> > between the following two ways?
>
> --
> NIH Center 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/
>