VMD-L Mailing List
From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Jan 07 2015 - 02:58:12 CST
- Next message: Dhritiman Talukdar: "Re: Change bond per atom limit of VMD"
- Previous message: Axel Kohlmeyer: "Re: Change bond per atom limit of VMD"
- In reply to: JAVAD NOROOZI: "Problem with Kinetic Energy of Atomselection"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Hey, if you create an atomselection than the current animation frame is used by default, so you need to set the desired frame for $velocitysel aswell. Actually your use of the coordinate dcd is not necessary at the time as you do not use them.
Norman Geist.
Von: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] Im Auftrag von JAVAD NOROOZI
Gesendet: Mittwoch, 7. Januar 2015 07:49
An: vmd-l_at_ks.uiuc.edu
Betreff: vmd-l: Problem with Kinetic Energy of Atomselection
Hi,
I am trying to get kinetic energy of an atomselection (updated every frame), but i keep getting same kinetic energy for all frames (whereas the temp is rising in the simulation)
Here is the tcl script ,
###### top is the coordinate dcd , 1 is the velocity dcd
#Sum is kinetic energy
________________________________________-
set outfil [open energy.dat w]
set nf [molinfo top get numframes]
set sel [atomselect top "all"]
# kinetic energy calculation loop
for { set i 0 } { $i <= $nf } { incr i } {
$sel frame $i
$sel update
set sum 0
set INDEX [$sel get index]
set velocitysel [atomselect 1 "index $INDEX"]
$velocitysel frame $i
foreach m [$velocitysel get mass] v [$velocitysel get {x y z}] {
set sum [expr $sum +0.5 * $m * [vecdot $v $v]]
}
puts $outfil "$f \t $sum"
}
close $outfil
- Next message: Dhritiman Talukdar: "Re: Change bond per atom limit of VMD"
- Previous message: Axel Kohlmeyer: "Re: Change bond per atom limit of VMD"
- In reply to: JAVAD NOROOZI: "Problem with Kinetic Energy of Atomselection"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]