| 206 |
|
\end{equation} |
| 207 |
|
|
| 208 |
|
In eq.(\ref{eq:nosehooverext}), $\tau_T$ is the time constant for |
| 209 |
< |
relaxation of the temperature to the target value. To set values |
| 210 |
< |
for $\tau_T$ or $T_{\mathrm{target}}$ in a simulation, one would use |
| 211 |
< |
the {\tt tauThermostat} and {\tt targetTemperature} keywords in the |
| 212 |
< |
{\tt .bass} file. The units for {\tt tauThermostat} are fs, and the |
| 213 |
< |
units for the {\tt targetTemperature} are degrees K. The |
| 214 |
< |
integration of the equations of motion is carried out in a |
| 215 |
< |
velocity-Verlet style 2 part algorithm: |
| 209 |
> |
relaxation of the temperature to the target value. The integration |
| 210 |
> |
of the equations of motion is carried out in a velocity-Verlet style |
| 211 |
> |
2 part algorithm: |
| 212 |
|
|
| 213 |
|
{\tt moveA:} |
| 214 |
|
\begin{align*} |
