ABF:Controls: Difference between revisions
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| Every <i>ftrjsample</i> MD steps, the actual ABF acumulator and other data will be printed to the ABF trajectory file. The name of the trajectory file is provided in the [[General setup|[files]]] section. Zero interval disables the ABF trajectory writing. | | Every <i>ftrjsample</i> MD steps, the actual ABF acumulator and other data will be printed to the ABF trajectory file. The name of the trajectory file is provided in the [[General setup|[files]]] section. Zero interval disables the ABF trajectory writing. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| | | fapply_mask | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| Disable/Enable ABF force weights (mask). The name of file with the ABF weights is provided in the [[General setup|[files]]] section. | | Disable/Enable ABF force weights (mask). The name of file with the ABF weights is provided in the [[General setup|[files]]] section. The ABF mask is suitable for difficult free energy surfaces containing high energy regions, which is not necessary/appropriate to sample. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| fenthalpy | | fenthalpy | ||