Temperature Regulation in 2nd-generation CPMD (Second Generation Car-Parrinello Moleculer Dynamics)
josung... at gmail.com
Fri Sep 9 15:13:39 CEST 2016
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"
In the original paper
"Kuehne scheme" is found to be "Canonical Ensemble Sampling" by itself.
However, in the recent studies, they used different "Additional
- 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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