Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...
Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...
Molecular Dynamics Chapter 2. Molecular Dynamics in Various ...
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
<strong>Molecular</strong> <strong>Dynamics</strong> <strong>Chapter</strong> 1.1<br />
Thermal Reservoir Algorithm Design<br />
• Reservoir can be flexible, represented by other natures of particle, force,<br />
or <strong>in</strong>teractions.<br />
<strong>2.</strong> Coupl<strong>in</strong>g boundary can also be flexible, not restra<strong>in</strong>ed by the spatial boundary.<br />
3. Computation overhead should be small.<br />
4. Preserve canonical ensemble: temperature<br />
and Maxwell-Boltzmann distribution.
Change language