MOMD obsolete in Chili

[agennaro]

Hi,
after a long time without using EasySpin, I returned to Chili to simulate spin label spectra in oriented lipid bilayers.
In my old codes, I used Chili with Exp.MOMD=0, in order to avoid the powder calculation, and declared the desired value of Exp.psi
to simulate the spectrum for B along the bilayer normal (psi=0), or B perpendicular to the bilayer normal (psi=pi/2).
Now, I have installed the 5.1.9 version, running in Matlab R2015a, and found that Exp.MOMD is obsolete.
I was not able to find in the release notes nor in Documentation how to perform these calculations
Can you help me?
Thanks a lot in advance,
Ana

[agennaro]

Hi, I have found my own reply. The relative orientation between the magnetic field (lab frame) and the molecular axes (molec frame) can now be defined using Exp.CrystalOrientation. As instance, Exp.CrystalOrientation= [0 pi/2 0] for the case in which B is perpendicular to the nitroxide z axis.
Thank you anyway. Cheers!

[Stefan Stoll]

Great that you found the solution!

For completeness: Exp.MOMD was removed because it was redundant with other parameters. MOMD is equivalent to a powder simulation with respect to the bilayer orientation. When you don't give an ordering potential, MOMD is not necessary. When you give an ordering potential, there are two possibilities: either you have a powder, or a single orientation.
- To get a powder simulation (=MOMD), don't specify anything beyond the ordering potential.
- To get a single-orientation spectrum, give Exp.CrystalOrientation.