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*} |
575 |
|
H_{\mathrm{NPTf}} & = & V + K + f k_B T_{\mathrm{target}} \left( |
576 |
|
\frac{\tau_{T}^2 \chi^2(t)}{2} + \int_{0}^{t} \chi(t^\prime) |
577 |
|
dt^\prime \right) \\ |
578 |
< |
+ P_{\mathrm{target}} \mathcal{V}(t) + \frac{f |
579 |
< |
k_B T_{\mathrm{target}}}{2} |
578 |
> |
& & + P_{\mathrm{target}} \mathcal{V}(t) + \frac{f k_B |
579 |
> |
T_{\mathrm{target}}}{2} |
580 |
|
\mathrm{Tr}\left[\overleftrightarrow{\eta}(t)\right]^2 \tau_B^2. |
581 |
|
\end{eqnarray*} |
582 |
|
|