Efficiency of the program: SpinEvolution vs. SIMPSON

The remarkable efficiency of the program can be appreciated by comparing it with another popular NMR simulation package – SIMPSON, which has also undergone much improvement and optimization over the years. Running the same tests that were used to compare the programs in the original SpinEvolution paper (JMR 2006) and the new/optimzed SIMPSON paper (JMR 2014) show that SpinEvolution is presently about an order of magnitude more efficient than SIMPSON. The input files and scripts used for the testing are available in the examples (spinev-vs-simpson). A visual representation of the test results is shown above.

It should be noted that these tests compare the overall core efficiency of the programs using a very basic example. For more complex SSNMR simulations, if they can be done with SIMPSON at all, the relative efficiency of SpinEvolution can be even higher because it can automatically optimize such simulations in the ways that would be very difficult to manually code in SIMPSON.

Another important component of efficiency is how much time a user needs to spend on preparing the input files for the simulation. This is somewhat difficult to measure objectively, but in a typical user experience, SpinEvolution is much easier to “code” for than SIMPSON, and problems that take hours to code in SIMPSON can usually be coded in minutes for SpinEvolution. Also, complex SIMPSON simulations will have a much higher likelihood to contain coding errors than equivalent simulations in SpinEvolution. Such errors can become very costly if not discovered in a timely manner.