Difference between revisions of "Masdnp.m"
(Created page with "Magic angle spinning DNP simulation. ==Syntax== dnp=masdnp(spin_system,parameters) ==Description== The function returns the rotor period averaged steady state magnetiz...") |
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==Examples== | ==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, | + | 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: |
| + | |||
| + | [[File:dnp_example_5.png]] | ||
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| + | The energy level population dynamics during the ''first'' rotor cycle is returned by cross_effect_mas_dynam.m example: | ||
| + | |||
| + | [[File:dnp_example_6.png]] | ||
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| + | The energy level population dynamics during the ''steady state'' rotor cycle is returned by cross_effect_mas_steady.m example: | ||
| + | |||
| + | [[File:dnp_example_7.png]] | ||
| + | |||
| + | 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. | ||
Revision as of 17:57, 15 August 2016
Magic angle spinning DNP simulation.
Contents
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
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.
