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YASARA_Data_Analysis

Reads raw YASARA simulation data for hbonds, and outputs the counts as a fraction of time for all interfacial hydrogen bonds. Also provides mean energy and distance for interfacial hbonds. Optional single column outputs also exist for further anal- ysis if needed. Input : Excel file (.xlsx) output from YASARA (provided in GitHub as input data) Output : Excel file(s) (.xlsx) with compiled interfacial hbond data (line 89) Comment/Uncomment where indicated for optional outputs. Optional Outputs : All data single column (line 44) All interfacial hbonds single column (line 58) All distinct interfacial hbonds single column (line 69) All distinct interfacial hbonds with only counts (line 78)

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Reads raw YASARA simulation data for hbonds, and outputs the counts as a fraction of time for all interfacial hydrogen bonds. Also provides mean energy and distance for interfacial hbonds. Optional single column outputs also exist for further analysis if needed.

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