How can I get the temperature converged in MD calculation (NVT) for system having H atoms?

[Jingyun Ye]

Hi, all

I am running a MD calculation for searching the most stable structure at 
room temperature. But the temperature goes from 300K to 150K after 1000 
steps and the energy goes up. My question is how can I get the temperature 
converged? Is there any thing wrong in my input? What is the reasonable 
TIMESTEP for the system having H atoms in it? Small TIMECON and big 
TIMECON, which one is more efficient for heat transfer? 

I included the input and results. 

Thanks very much.


<https://lh6.googleusercontent.com/-55n5leQmGeY/U5i3QbLkTYI/AAAAAAAAAIc/yjt4IAPrDwI/s1600/AT.jpg>

<https://lh4.googleusercontent.com/-ppsJauwqa84/U5i3JA_zQLI/AAAAAAAAAIQ/eLovdPBwb-4/s1600/T.jpg>

<https://lh4.googleusercontent.com/-Y9wDKqK4QMk/U5i27-TkuwI/AAAAAAAAAIE/sKZvnjORI_U/s1600/E.jpg>
 

&MOTION
 &MD
  ENSEMBLE NVT
  STEPS 10000
  TIMESTEP 0.1
  TEMPERATURE 300
  &THERMOSTAT
   TYPE NOSE
    &NOSE
     TIMECON 100
    &END NOSE
  &END THERMOSTAT
 &END MD
&END MOTION

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