| 100 |
|
\label{thermalDemo} |
| 101 |
|
\end{figure} |
| 102 |
|
|
| 103 |
< |
RNEMD is preferable in many ways to the forward NEMD methods |
| 104 |
< |
[CITATIONS NEEDED] because it imposes what is typically difficult to measure |
| 103 |
> |
RNEMD is preferable in many ways to the forward NEMD methods\cite{ISI:A1988Q205300014} because it imposes what is typically difficult to measure |
| 104 |
|
(a flux or stress) and it is typically much easier to compute momentum |
| 105 |
|
gradients or strains (the response). For similar reasons, RNEMD is |
| 106 |
|
also preferable to slowly-converging equilibrium methods for measuring |
| 115 |
|
typically samples from the same manifold of states in the |
| 116 |
|
microcanonical ensemble. |
| 117 |
|
|
| 118 |
< |
Recently, Tenney and Maginn\cite{ISI:000273472300004} have discovered |
| 118 |
> |
Recently, Tenney and Maginn\cite{Maginn:2010} have discovered |
| 119 |
|
some problems with the original RNEMD swap technique. Notably, large |
| 120 |
|
momentum fluxes (equivalent to frequent momentum swaps between the |
| 121 |
|
slabs) can result in ``notched'', ``peaked'' and generally non-thermal |
