Hello! Now that LCModel has been integrated into Osprey, do any parameters need to be changed to run it, or does it run automatically? I was a bit confused because from what I can tell, “Osprey” is still the only option for fit method. And currently LCModel can only be run through Osprey for unedited press, correct? Thank you!
Hi Alexa,
After downloading the recent version of Osprey (which I assume you already did), you have to make sure that you have a working version of LCModel on your machine and that it is recognized by Osprey. You can follow the instructions here (GitHub - schorschinho/LCModel: A collection of compiled LCModel binaries for various operating systems.) or look into this thread (Building LCModel - #47 by iozdemir).
Within the normal Osprey jobfile definition you have to change the fit option to LCModel. You can additionally supply a path to your own .BASIS file or otherwise Osprey will generate it automatically based on the supplied basis sets. The same goes for the control files, which you can either supply yourself or let Osprey generate them automatically. You can look into the exampledata/sdat/job_SDAT_LCModel.m file to see detailed definitions and to check whether LCModel is properly integrated on your machine.
And yes the LCModel wrapper in Osprey is currently working for unedited data only.
Let me know if you get stuck during the setup.
Best,
Helge
Thanks Helge,
Is there a straight forward workflow to use the LCModel wrapper in Osprey for the “OFF” spectra from a MEGAPRESS (or HERMES) experiment? I guess this is not technically “unedited”…
Thanks!