WRITE TO FILE TIME OF SIMULATION SERIES
WRITE TO FILE TIME OF SIMULATION FREE

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. 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.

WRITE TO FILE TIME OF SIMULATION FREE

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. This dialog allows you to perform extensive editing of the numeric and other data in a simulation.

WRITE TO FILE TIME OF SIMULATION SERIES

At any time while working on a series of simulations of the same type you can open the Simulation Editor dialog (Sim-Group menu). Both the simulation and the spectrum (if any) should be restored, and you can do further refinement of the simulation. Then select one of the items in the SimRestore menu. Select Open Simulation Group from the Sim-Group menu. These allow easy switching to the previous or next simulation in the Sim group. The file automatically closes when you pause the simulation or the simulation completes. If the output file exists when the simulation starts, the block overwrites the file. The block writes to the output file incrementally, with minimal memory overhead during simulation. There are also small black Up/Down buttons at the left edge of the control buttons. The To File block writes input signal data into a MAT-file. Simulations are not automatically saved to the SIM file. You will not be prompted to save changes if you switch simulations or exit the program. 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 can at any time restore this simulation by selecting the same item in the SimRestore menu. 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). The SIM file should be saved to the same location on your computer disk where the spectra are stored. Follow the prompts for a simulation name and for a location and filename for the SIM file. Note Path concatenation in Path (outputdir).joinpath (.) is done using standard Python package pathlib. When you have finished the first spectrum in a series of line shape simulations select New Simulation Group from the Sim-Group menu. of the current simulation will be written. These data are saved to disk, and the entire simulation can be retrieved for additional refinement, printing, etc. WINDNMR can keep track of all of parameters as well as the locations of spectra for a series of simulations ( a SIM Group).

Write to file time of simulation