VMD-L Mailing List

From: Aryan Vahedi (arvah1_at_morgan.edu)
Date: Mon Apr 06 2015 - 13:34:57 CDT

Hi John,

Very nice to be talking to the lead developer of VMD! To answer your question, my intention is to use a script to identify residues that fall within the specified range and then conduct further analysis on them. I have created the following script but suspect there is an issue with it (numbers in red are specific to my loaded trajectory).

>set sel [atomselect top "protein and within 3 of resname CNT"]
>set completelist {}
>for {set framenumber 0} {$framenumber < 1656} {incr framenumber} {
> $sel frame $framenumber
> set list1 [$sel get resid]
> set completelist [concat $completelist $list1]
                                                                                        }
After sourcing the script, I use the following to pull up the residues:

>lsort -unique $completelist

And this gives me a list of residues. My issue is that this list matches the same exact residues that would come up if I just did the $sel get resid commandin the Tkconsole after skipping to the last frame in the trajectory I have loaded. As a result, I suspect that I am not properly using the loop (for) command properly. Indeed it seems like there are many more residues involved in the interaction over the entire course of the trajectory when I use the appropriate visualization and same selection (including update selection for each frame) under Graphical Representations.

Am I correct, is the for loop command not being properly used in this case?

Best,
Aryan
Morgan State University