AW: temperature-TS with NAMDplot

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Fri Jul 08 2011 - 06:02:14 CDT

Hi,
 
as I interpret the graph, the temperature is NOT fixed at above 300 k. What
you see is, that the temperature gets rescaled to 300 k after some time,
regarding to your langevin settings. Beetween that rescales, the temperature
increases by itself for some reason of energy gain and so is fluctuating
over the whole run. This must not be a failure or something to worry about.
You will see that in free dynamic if the temperature still increases here,
something would be wrong with the system maybe.
 
Best regards
 
Norman Geist.
 
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Molecular Dynamics
Gesendet: Freitag, 8. Juli 2011 12:45
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: temperature-TS with NAMDplot
 

Dear Namd users,
  
I have run a 30 ns md simulation at 300 K in NVT using langevin method.
After the simulation I made a plot for temperature-TS with NAMDplot in VMD.
But I saw that temperature was fixed above 300 K . What is the reason for
this ?
 
Please examine the graph of temperature-TS and the main parts of conf file
from the link below
 
http://uploading.com/files/38719fc4/namd_temp-ts.rar/
 
 
Thank you all for the responses.
  
 Best regards!
 

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