From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Apr 02 2014 - 00:06:08 CDT
Little error in last post, this should work:
set my400 [atomselect top "resid 1 to 10"]
$my400 set {x y z} [vecscale [$my400 get {x y z}] [expr sqrt(400/300)]]
$my400 delete
set all [atomselect top all]
$all writepdb "mymodifiedrestart.vel"
$all delete
Norman Geist.
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Jhonatam Cordeiro Rodrigues
Gesendet: Dienstag, 1. April 2014 22:30
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: Assigning different temperatures to simulation
Hello
How would be the proper way for me to assign different temperatures for
different parts of my simulation. I'm trying to assign a temperature to a
substrate (400K) while a liquid on top of it is initially at (300K), so that
I can visualize how the liquid behave during the heat up.
All the best
Jhonatam Cordeiro
Ph.D student
NCA&T-Department of Industrial Engineering
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