Simulation File ("SIM Group File")

WINDNMR can keep track of all of parameters as well as the locations of spectra for a series of simulations ( a SIM Group). These data are saved to disk, and the entire simulation can be retrieved for additional refinement, printing, etc.

Starting a SIM group file. When you have finished the first spectrum in a series of line shape simulations select New Simulation Group from the Sim-Group menu. Follow the prompts for a simulation name and for a location and filename for the SIM file. The SIM file should be saved to the same location on your computer disk where the spectra are stored. You can then save the current simulation to this file by selecting one of the items in the SimSave menu (the current item is checked). You can at any time restore this simulation by selecting the same item in the SimRestore menu. Note that simulations will be saved ONLY if you specifically do so using the SimSave menu, or clicking the small Save button to the left of the control buttons. You will not be prompted to save changes if you switch simulations or exit the program. Simulations are not automatically saved to the SIM file.

There are also small black Up/Down buttons at the left edge of the control buttons. These allow easy switching to the previous or next simulation in the Sim group.

Opening a SIM group file. Select Open Simulation Group from the Sim-Group menu. Then select one of the items in the SimRestore menu. Both the simulation and the spectrum (if any) should be restored, and you can do further refinement of the simulation.

The Simulation Editor. At any time while working on a series of simulations of the same type you can open the Simulation Editor dialog (Sim-Group menu). This dialog allows you to perform extensive editing of the numeric and other data in a simulation. It also allows addition of temperature values for each simulation, so that the program can calculate free energies of activation (DeltaG#) from the rates obtained in DNMR simulations. See Simulation Editor for details.

The PLT SIM file. WINDNMR also maintains a PLT drawing file (same filename as the SIM group file, but with a PLT extension), with one page for each item in the simulation. This file can be examined, copied and used as needed with PLT, but the original file should not be edited or manipulated since WINDNMR uses this file to retrieve appropriate sections of the NMR spectra (in compressed form) if the original spectra cannot be found by the program.