Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...

Molecular Dynamics Chapter 2.1
Extended Hamiltonian to Realize Grand Canonical Ensemble
Adiabatic switching method: Extended Hamiltonian Hybrid Monte Carlo
H
extended
1 dsr
= H
o
( n −1)
+ M
r
+ sr
( U
o
− μ ) + μ
2 dt
2
1. When Sr = 0 or 1, at a pre-set time interval N*τ, fixing the position
of the ghost particle.
2. Adiabatically switch Sr from 0 to 1 or switch Sr from 1 to 0, the
energy change will be E − or E −
n−1
E n
n+1
E n
ρ
ρ
accp
accp
=
−
min( 1,exp( −β
( En
1
+ u − En))
=
+
min( 1,exp( −β
( En
1
− u − En))