Table 2 Tumbling model details

From: SLEEPY: a comprehensive Python module for simulating relaxation and dynamics in nuclear magnetic resonance

 

\(\beta\) tumbling

2-angle tumbling

3-angle tumbling

Angles

Uniform spacing

Magic-angle hopping (q = 0) Tetrahedral hopping (q = 1)REPULSION

JCP59

# of angles (vs. q)

—

1: 10

2: 20

3: 30

4: 40

5: 50

6: 60

0: 3

1: 4

2 :10

3: 20

4: 30

5: 66

6: 100

—

1: x

2: 49

3: 99

4: 143

5: 199

6: 299

# of neighbors (vs. q)

—

1: 2

2: 2

3: 2

4: 2

5: 2

6: 2

0: 2

1: 3

2 :5

3: 6

4: 6

5: 6

6: 6

—

1: 15

2 :15

3: 15

4: 15

5: 15

6: 15

  1. For each tumbling model (β only tumbling, 2-angle tumbling, and 3-angle tumbling), we first specify how a set of Euler angles is chosen, based on the powder average given in the “Angles” entry of the table. We also define a quality factor, q, which determines how many sets of Euler angles are used in the model. This is specified in the second entry of the table (“# of angles”, where format is “q: Number of angles”). Finally, for each tumbling model, we define how many neighbors each set of Euler angles is coupled to. This is in the third entry of the table (“# of neighbors”, where format is “q: Number of neighbors”). Note that higher q values are supported than are listed in the table, but will lead to slow performance.
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