Masdnp.m

Magic angle spinning DNP simulation.

Syntax

    dnp=masdnp(spin_system,parameters)

Description

The function returns the rotor period averaged steady state magnetization. The implementation takes a lot of inspiration from the code donated by Frederic Mentink-Vigier, please cite Fred's paper (http://dx.doi.org/10.1016/j.jmr.2015.07.001) if you are using it.

Arguments

    parameters.spins    -  a cell array of strings listing the spins to
                           which the parameters.offset variable refers

    parameters.rate     -  spinning rate, Hz

    parameters.axis     -  spinning axis direction vector.

    parameters.max_rank -  rotor discretization grid rank, typically in the thousands

    parameters.mw_pwr   -  microwave power, Hz

    parameters.mw_frq   -  microwave frequency, Hz

    parameters.eq_time  -  equilibration time, seconds

    parameters.grid     -  the name of the spherical averaging grid

    parameters.coil     -  detection state

    parameters.verbose  -  set this to 1 to enable diagnostic output

Returns

The function returns the steady state population of the detection state.

Examples

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.