Magic angle spinning DNP simulation, returning the rotor period averaged steady state magnetization. This function takes a lot of inspiration from the code donated by Fred Mentink, please cite Fred's papers if you are using it.
parameters.spins - the spins to microwave parameters.rate - spinning rate, Hz parameters.axis - spinning axis direction vector. parameters.max_rank - rotor discretization grid rank parameters.mw_pwr - microwave power, rad/s parameters.mw_frq - microwave frequency, Hz parameters.mw_time - microwave irradiation duration before the average magnetistion is computed, seconds parameters.grid - the name of the spherical avera- ging grid parameters.coil - detection state parameters.verbose - set this to 1 to enable diag- nostic output
dnp - enhancement of the user-specified state relative to the thermal equilibrium
A detailed walkthough for solid effect and cross effect MAS DNP is given in the example set. For a simple three-spin system discussed in Fred's paper, cross_effect_mas_enlev.m returns the rotor phase dependence of the energy levels in the system:
The energy level population dynamics during the first rotor cycle is returned by cross_effect_mas_dynam.m example:
The energy level population dynamics during the steady state rotor cycle is returned by cross_effect_mas_steady.m example:
and finally the steady state rotor-averaged, powder-averaged DNP amplitude is returned by a call to this function in cross_effect_mas_powder.m example file.
- Increase the rotor rank and the spherical grid size until the answer stops changing. You will likely need huge values for both parameters.
- This function must be called directly, without a context wrapper.