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 />
Berendsen Thermostat<br />
In practice, we need to perform a temperature dependent velocity rescal<strong>in</strong>g:<br />
2<br />
λ<br />
δt<br />
⎛ Tbath<br />
⎞<br />
= 1+<br />
⎜ −1⎟<br />
τ ⎝ T ( t)<br />
⎠<br />
When the coupl<strong>in</strong>g parameter is equal to the time step, berendsen thermostat is<br />
equivalent to the velocity rescal<strong>in</strong>g method.<br />
For large uniform systems, scal<strong>in</strong>g ratio δt/τ = 0.0025 can produce a pseudo<br />
Maxwell-Boltzmann Distribution.
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