Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...
Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...
Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...
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<strong>Molecular</strong> <strong>Dynamics</strong> <strong>Chapter</strong> <strong>2.</strong>1<br />
Extended Hamiltonian to Realize Grand Canonical Ensemble<br />
One particle scheme:<br />
H<br />
extended<br />
1 dsr<br />
= H<br />
o<br />
( n −1)<br />
+ M<br />
r<br />
+ sr<br />
( U<br />
o<br />
− μ ) + μ<br />
2 dt<br />
0≤ S r<br />
≤1<br />
2<br />
Drawbacks: 1. Particle number fluctuation magnitude can be larger<br />
than 1.<br />
<strong>2.</strong> When Sr = 0, it can take long simulation time for the ghost<br />
particle to locate a position aga<strong>in</strong>. Why <br />
Interaction S<strong>in</strong>gularity.
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