Dynamics and geometry optimization with ChemShell
Dynamics and geometry optimization with ChemShell
Dynamics and geometry optimization with ChemShell
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Free-energy differences:<br />
● Umbrella sampling<br />
● Thermodynamic integration<br />
Finite-temperature effects<br />
Why <strong>Dynamics</strong><br />
To establish a minimum as<br />
being “relatively global”<br />
Global averages<br />
Molecular <strong>Dynamics</strong> – Free Energy<br />
Johannes Kästner<br />
STFC Daresbury Lab<br />
Free Energy<br />
● Driving force of chemical reaction<br />
● Helmholtz energy A = U – TS at<br />
constant volume<br />
∆ ‡ A<br />
● Gibbs energy G = H – TS at<br />
constant pressure<br />
● ∆ r A defines the equilibrium constant:<br />
∆ r A = – RT ln K<br />
● ∆ ‡ A determines the reaction rate<br />
Reactant<br />
Transition state<br />
Product<br />
∆ r A<br />
Johannes Kästner<br />
STFC Daresbury Lab<br />
3
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