version 1.30 | version 1.31 |
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If one runs an ABF--based calculation, breaking the reaction pathway | If one runs an ABF--based calculation, breaking the reaction pathway |
into several non--overlapping windows, one can use | into several non--overlapping windows, one can use |
{\ttfamily ./eabf.tcl -mergesplitwindow [merge\_gradfilename] [output\_gradfile1] [output\_gradfile2] ...} | {\ttfamily ./eabf.tcl -mergesplitwindow [merged\_fileprefix] [eabf\_output] [eabf\_output2] ...} |
to merge the data accrued in these non--overlapping windows. | to merge the data accrued in these non--overlapping windows. |
This option can be utilized in both eABF and classical ABF simulations, e.g., | This option can be utilized in both eABF and classical ABF simulations, e.g., |
{\ttfamily ./eabf.tcl -mergesplitwindow merge.grad window0.grad window1.grad window2.grad}. | {\ttfamily ./eabf.tcl -mergesplitwindow merge window0.eabf window1.eabf window2.eabf window3.eabf} or |
| {\ttfamily ./eabf.tcl -mergesplitwindow merge abf0 abf1 abf2 abf3}. |
} | } |
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