Difference between revisions of "Textbook module"
| Line 2: | Line 2: | ||
==Functions== | ==Functions== | ||
| + | ;[[brokensymm.m]] | ||
| + | :Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation. | ||
| + | |||
;[[levelpop.m]] | ;[[levelpop.m]] | ||
:energy levels and their populations for a single spin | :energy levels and their populations for a single spin | ||
Revision as of 14:51, 28 June 2021
This is a collection of textbook formulas.
Functions
- brokensymm.m
- Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation.
- levelpop.m
- energy levels and their populations for a single spin
- rlx_nqi.m
- Redfield rates for quadrupolar relaxation
- rlx_csa.m
- Redfield rates for CSA relaxation.
- rlx_dd_csa.m
- Redfield theory expressions for CSA-DD-CSA rates relevant to TROSY effect.
- rlx_dip.m
- Redfield theory expressions for dipolar relaxation and cross-relaxation rates.
- r1csa2tauc.m
- rotational correlation time estimate for CSA dominated longitudinal relaxation.
- r2csa2tauc.m
- rotational correlation time estimate for CSA dominated transverse relaxation.
- quad_shift.m
- second order shift due to strong quadrupolar interaction.
