Temperature Regulation in 2nd-generation CPMD (Second Generation Car-Parrinello Moleculer Dynamics)

조성식 josung... at gmail.com
Fri Sep 9 15:13:39 CEST 2016


Hi, guys.

I am Sungsik Jo, graduate student of Seoul National University.

I was a participant of "CP2K Summer School 2016" held in London, last month.

Not covered in the Summer School, I am studying the "2nd-generation CPMD" 
by myself.


 In the original paper 
<http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.98.066401>, 
"Kuehne scheme" is found to be "Canonical Ensemble Sampling" by itself.

However, in the recent studies, they used different "Additional 
Thermostats"!!

paper 1 
<http://www.nature.com/ncomms/2015/150624/ncomms8467/full/ncomms8467.html> 
- Berendsen thermostat

paper 2 <http://www.nature.com/articles/ncomms9318> - not stated. pure 
Kuehne scheme, maybe?

paper 3 <http://onlinelibrary.wiley.com/doi/10.1002/cphc.201501150/abstract> 
- SCVR (Canonical sampling through velocity rescaling) thermostat


So I wonder ....

1. Do I really have to use additional thermostats? Why?

2. Why did they used such crude thermostats, which are not used in 
classical MD simulations any more?

        ( I still have to study CSVR thermostat, though. )

        specifically, why not Nose-Hoover?


If there is any reference materials with this "additional thermostats", 
please let me know. 

The direct answers of yours will also be grateful, though.


thanks for your reading, and future answers.
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