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> 1.1<br />
Nose-Hoover Thermostat<br />
H<br />
extended<br />
N<br />
= U<br />
o<br />
+ ∑<br />
i=<br />
1<br />
p<br />
2<br />
i<br />
2m s<br />
i<br />
2<br />
r<br />
+<br />
1<br />
2<br />
M<br />
r<br />
ds<br />
dt<br />
r<br />
2<br />
+<br />
L<br />
ln sr<br />
β<br />
1. S r has to be greater than 1. (Lagrangian multiplier)<br />
<strong>2.</strong> S r plays a role <strong>in</strong> rescal<strong>in</strong>g the time-step.<br />
3. So, the real time step fluctuates.<br />
4. The Q is equivalent to the Q of the canonical ensemble.
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