What NMR Simulation Programs are Available?
• To simulate a normal (non-exchanging) spin system, you can perform the simulation using the same Vnmr program that you use for data processing. There are instructions in the folders. The first step is to decide what sort of spin system you have – AB, A2X, ABCXY etc. The letters are not important to Vnmr, so it doesn’t matter whether you tell it that you have an ABC or an AMX system. Vnmr only needs to know the values of the chemical shifts and coupling constants. • To simulate a dynamic (exchanging) spin system, the program you use depends on the type of experiment you ran. If you ran a series of normal spectra at different temperatures, then you need to simulate the lineshape. This is done using the DNMR5 program. There is another program, dnmr5input, to help you create the input file for DNMR5. Instructions are in the folders by the Sun computers. If you ran a series of selective inversion pulse — delay — hard pulse — acquire experiments to use magnetization transfer information
