Molecular Dynamic Flashcards
1
Q
What is the goal of studying static properties ?
A
Find the equilibrium
2
Q
What is the number of pair interaction ?
A
N(N-1)/2
3
Q
What is a cutoff radius ?
A
Speed up by putting a minimum cell convention
4
Q
In Static what should remain constant absolutely ?
A
The Energy
5
Q
In Dynamic what should remain constant absolutely ?
A
The trajectory => expo deviation otherwise
6
Q
What is a Rahman simulation ?
A
A simulation of Argon in NVE with a random starting position and periodic boundary condition
7
Q
What is a boundary condition ?
A
Atoms in periodic boxes all behave the same
8
Q
The formula for Lennard-Jones interaction
A
U(r) = 4\epsilon [(\sigma/r)^12- (\sigma/r)^6]
9
Q
What is the Pauli repulsion ?
A
Cloud of electrons are so close it calls the Pauli exclusion principle
