Dynamics and geometry optimization with ChemShell
Dynamics and geometry optimization with ChemShell
Dynamics and geometry optimization with ChemShell
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Conclusions<br />
Optimisation:<br />
● Small molecules: newopt – zopt<br />
● Large systems: HDLCopt (possibly micro-iterative)<br />
Free-energy sampling:<br />
● Umbrella sampling (NHC thermostat)<br />
Further information:<br />
www.chemshell.org/manual<br />
www.chemshell.org/tutorial<br />
Johannes Kästner<br />
STFC Daresbury Lab<br />
16
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