VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue Jan 03 2017 - 10:54:03 CST

Isn't it something like:

set sel1 [atomselect top "stuff"]
set sel2 [atomselect top "other stuff"]
for { set f 0 } { $f < [molinfo top get numframes] } { incr f } {
    $sel1 frame $f
    $sel2 frame $f
    puts [llength [lindex [measure contacts $sel1 $sel2] 0]]
}

You would of course write this to a file instead of printing it to the console like I've done here, but that gives you something to do.

-Josh

On 01/02/2017 11:21 AM, saeed amini wrote:
Hi All

As I know "measure contacts" lists two sets of contacting atoms of a single frame, within defined cutoff. Unfortunately it is not applicable for many frames at once and one has to run it separately for each frame. Hereby I would like to help me to extend it for all frames at once. of course, I need just the total number of contacts in each frame and not their sets of contacting atoms.

thanks for any help
Saeed