| Re: Parameter setting for molecular dynamics(NVT_NH) ( No.1 )|
- Date: 2020/04/23 14:55
- Name: Naoya Yamaguchi
>This parameter is 300 K by default, should it be modified? If the atom is hot, do I have to raise the temperature of the electron?
This is the temperature of Fermi-Dirac distribution function and it is related to counting the number of occupied electrons.
>I'm going to run the liquid water with 40 cores. The ordinary method is ok. Could I set it as "Band"? What is this parameter set for general?
I am not familiar with molecular dynamics, but ideally, the liquid system should not be periodic, and I think that "Cluster" is enough.
>I have 112 water molecules in my system. This parameter is set to 2016(112*18), is it correct?
No, it is an imaginary mass, not based on the atomic mass.
You can refer to the original articles in the reference 31:
And, for example,
>Whether this parameter is valid in the process of molecular dynamics? Is it only applicable for structural optimization?
Maybe, you may use it even for molecular dynamics.