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Statistical Thermodynamics<br />
• Canonical <br />
• Micro-‐canonical <br />
Isolated system <br />
NVE = const. <br />
• Isothermal-‐isobaric <br />
Heat bath T Heat bath / barostat T Energy <br />
Energy <br />
system <br />
exchange <br />
system <br />
exchange <br />
NVT = const. <br />
NPT = const. Volume <br />
exchange <br />
• Grand canonical <br />
Heat bath <br />
system <br />
VE = const. <br />
T <br />
Energy <br />
exchange <br />
Par4cle <br />
exchange <br />
NVT: <br />
• veloci4es scaling <br />
• thermostat <br />
• Langevin dyn. <br />
standard MD <br />
NPT: <br />
• thermostat <br />
• barostat: <br />
posi4on <br />
(volume) scaling