At any time while working on a series of simulations you can open the Simulation Editor dialog (Sim-Group menu). The dialog shows a list of titles for the individual Sim items, and a data grid of the parameter values. If the simulations in the group are of more than one type, then the grid shows the information on the currently selected simulation. If all are of the same type, then all of the numeric information in the simulations are shown in the grid. Most of the items below apply specifically for this type of simulation (e.g., a DNMR simulation of spectra at a series of temperatures).
Sim Titles. The following operations can be performed on the list of titles:
·Edit the names of the individual simulations in the SIM group. Click on the title, then edit the text in the textbox at the top of the dialog
·Change the order of the simulations in the SIM file (up down buttons). Press the Renumber List button after you have finished to get sequential numbers.
·Delete items in the SIM group (Delete Item button).
·Press the Clone Item button to duplicate an item in the SIM group. This allows manual creation of simulation items.
Data Grid. The dialog also shows a data grid which gives information about the current simulation. The data can then be edited directly, or with a spread sheet.
·Edit the data in the SIM file. Click on individual items in the grid, and edit the number in the text box above the grid.
·The Make Param Same button will make all of the entries in the current row the same as the selected entry. This is useful for "cleaning up" a simulation where values such as line width, chemical shift, or spectrum width have "drifted" during an extensive series of simulations.
·Only if all simulation in the simulation group are of the same type: More extensive or computation-based editing can be done by copying the entire data set into the clipboard (Copy button), and pasting into an Excel spreadsheet. Now the data can be easily edited using all of the tools of Excel. For example, you can use formulas to calculate the temperature dependence of chemical shifts or rate constants. Then the data can copied to the clipboard from Excel, and back into the Simulation editor with the Paste button. Do not, however, change the number of rows or columns in Excel, and do not touch the information in the row marked Private.
The Copy Data Clipboard button will copy the numeric simulation data to the clipboard as a tab-delimited table, which can be copied into a spreadsheet for numeric manipulation of the results of the simulation. The data can also be pasted into PLT for printing or record keeping. NOTE: this data will not be in a form suitable for copying back into the data grid of the Simulation editor - use the Copy button for this.
The Copy Rates Clipboard button will prepare a tab-delimited table of all of the rate data in a simulation and copy it to the clipboard, for pasting into PLT or a spreadsheet (the table will include calculated free energies of activation).
The Stack Plot Clipboard button will copy a stacked plot of the entire simulation to the clipboard. The data is in a form that can be read only by the drawing program PLT.
The Set Box (Wd-Ht) button will set the size of the spectrum enclosing box of all of the simulations in the Sim Group.
The Make k vs T(K) button (active only if a rate constants entry is selected in the grid) will put a comma delimited list of rate constants and temperatures in the Clipboard for pasting into other program. This data can be used to create Eyring or Arrhenius plots.