| 39 |
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{\tt ensemble} & string & Sets the ensemble. & Possible ensembles are "NVE", "NVT", "NPTi", "NPTf", and "NPTxyz".\\ |
| 40 |
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{\tt dt} & fs & Sets the time step. & Selection of {\tt dt} should be small enough to sample the fastest motion of the simulation. \\ |
| 41 |
|
{\tt nComponents} & integer & Sets the number of components. & Needs to appear before the first {\tt Component} block. \\ |
| 42 |
< |
{\tt initialConfig} & string & Sets the file containing the initial configuration. & Can point to any file containing the configuration in the correct order. |
| 42 |
> |
{\tt initialConfig} & string & Sets the file containing the initial configuration. & Can point to any file containing the configuration in the correct order. \\ |
| 43 |
> |
{\tt runTime} & fs & Sets the time at which the simulation should end. & The time is an absolute time, and will end the simulation when the current time meets or exceeds the {\tt runTime}. \\ |
| 44 |
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|
| 45 |
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\end{tabularx} |
| 46 |
|
\end{center} |
| 61 |
|
{\bf keyword} & {\bf units} & {\bf use} & {\bf remarks} \\ \hline |
| 62 |
|
|
| 63 |
|
{\tt finalConfig} & string & Option to set the name of the final output file. & Useful when stringing simulations together. Defaults to the {\tt .bass} file with an {\tt .eor} extension. \\ |
| 63 |
– |
{\tt runTime} & fs & Sets the time at which the simulation should end. & The time is an absolute time, and will end the simulation when the current time meets or exceeds the {\tt runTime}. \\ |
| 64 |
|
{\tt useInitialTime} & logical & Sets whether the initial time is taken from the {\tt .init} file. & Useful when recovering a simulation from a crashed processor. Default is false. \\ |
| 65 |
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{\tt sampleTime} & fs & Sets the frequency at which the {\tt .dump} file is written. & Default sets the frequency to the {\tt runTime}. \\ |
| 66 |
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{\tt statusTime} & fs & Sets the frequency at which the {\tt .stat} file is written. & Defaults sets the frequency to the {\tt sampleTime}. \\ |
