RE: "reinitvel" parameter in config file

From: Ana Celia Araujo Vila Verde (avilaverde_at_engr.psu.edu)
Date: Thu Oct 12 2006 - 07:50:30 CDT

Hi,
 
This should do what you need. Note that reinitvels is commented out in all but the first temperature.
# Minimization
minimize 6000
 
set temperature 50
reinitvels $temperature
langevinTemp $temperature
run 10000 ;# 20 ps
 
set temperature 100
#reinitvels $temperature
langevinTemp $temperature
run 10000 ;# 20 ps
 
set temperature 150
#reinitvels $temperature
langevinTemp $temperature
run 10000 ;# 20 ps
 
set temperature 200
#reinitvels $temperature
run 10000 ;# 20 ps

 
 
_________________________________
Ana CÚlia Ara˙jo Vila Verde
Penn State University
Department of Chemical Engineering
Fenske Laboratory
University Park, PA 16802
USA
 
 <http://www.gfct.fisica.uminho.pt/Members/acvv>
Phone: +(1) (814) 863-2879
Fax: +(1) (814) 865-7846
avilaverde_at_engr.psu.edu
http://www.che.psu.edu/Faculty/JMaranas/group/avv.html
http://www.gfct.fisica.uminho.pt/Members/acvv
_________________________________

-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf Of Dhiraj Srivastava
Sent: Wednesday, October 11, 2006 7:34 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: "reinitvel" parameter in config file

Hi all
        i want to restart my simulation after minimization. i want to heat my system in the step of 100, 200 and then 310. so do i need to leave the "reinitvel" parameter as such or should i comment it out? do i need to set the "reinitvel" parameter at each step or only in between minimization and equilibration at 100 K?
 
Thank you for your help.

-- 
Dhiraj Kumar Srivastava
Department of Chemistry
University of Missouri-Columbia
MO, 65211
 

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