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{\bf keyword} & {\bf units} & {\bf use} & {\bf remarks} \\ \hline |
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{\tt minimizer} & & & \\ |
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{\tt minMaxIter} & & & \\ |
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{\tt minWriteFreq} & & & \\ |
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{\tt minStepSize} & & & \\ |
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{\tt minFTol} & & & \\ |
| 130 |
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{\tt minGTol} & & & \\ |
| 131 |
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{\tt minLSTol} & & & \\ |
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{\tt minLSMaxIter} & & & \\ |
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{\tt minMaxIter} & integer & Sets the maximum iteration in energy minimization & Default value is 200\\ |
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{\tt minWriteFreq} & interger & Sets the frequency at which the {\tt .dump} and {\tt .stat} files are writtern in energy minimization & \\ |
| 128 |
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{\tt minStepSize} & double & Set the step size of line search & Default value is 0.01\\ |
| 129 |
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{\tt minFTol} & double & Sets energy tolerance & Default value is $10^(-8)$\\ |
| 130 |
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{\tt minGTol} & double & Sets gradient tolerance & Default value is $10^(-8)$\\ |
| 131 |
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{\tt minLSTol} & double & Sets line search tolerance & Default value is $10^(-8)$\\ |
| 132 |
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{\tt minLSMaxIter} & integer & Sets the maximum iteration of line searching & Default value is 50\\ |
| 133 |
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| 134 |
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\end{tabularx} |
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\end{center} |
| 148 |
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|
| 149 |
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{\bf keyword} & {\bf units} & {\bf use} & {\bf remarks} \\ \hline |
| 150 |
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|
| 151 |
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{\tt zconsTime} & & & \\ |
| 152 |
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{\tt nZconstraints} & & & \\ |
| 153 |
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{\tt zconsForcePolicy} & & & \\ |
| 154 |
< |
{\tt zconsGap} & & & \\ |
| 155 |
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{\tt zconsFixtime} & & & \\ |
| 156 |
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{\tt zconsUsingSMD} & & & \\ |
| 151 |
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{\tt zconsTime} & fs & Sets the frequency at which the {\tt .fz} file is written. & Default sets the frequency to the {\tt runTime} \\ |
| 152 |
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{\tt nZconstraints} & integer & The number of zconstraint molecules& If using zconstraint method, {\tt nZconstraints} must be set \\ |
| 153 |
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{\tt zconsForcePolicy} & string& The strategy of subtracting zconstraint force from unconstraint molecules & Possible strategies are BYMASS and BYNUMBER. Default strategy is set to BYMASS\\ |
| 154 |
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{\tt zconsGap} & \r(A) & Set the distance between two adjacent constraint positions& Used mainly in constraining molecules sequentially \\ |
| 155 |
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{\tt zconsFixtime} & fs & Sets how long the zconstraint molecule is fixed & {\tt zconsGap} must be set if {\tt zconsGap} is already set.\\ |
| 156 |
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{\tt zconsUsingSMD} &logical & Flag of using Steered Molecular Dynamics or Harmonic Force to move the molecule & Using harmonic force by default\\ |
| 157 |
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| 158 |
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\end{tabularx} |
| 159 |
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\end{center} |
| 206 |
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\end{center} |
| 207 |
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\end{table} |
| 208 |
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\end{document} |
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\end{document} |
