AW: Assigning different temperatures to simulation

From: Norman Geist (
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: [] Im Auftrag
von Jhonatam Cordeiro Rodrigues
Gesendet: Dienstag, 1. April 2014 22:30
Betreff: namd-l: Assigning different temperatures to simulation




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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