Ongoing Projects
I guess this is just the all-atom ensemble stuff.
Old/Finished Projects
- SMOG simulations and data → mcgee:/scratch/nleioatts/SMOG
- ENM data → mcgee:/scratch/nleioatts/old-ENM-data
- Michael retinal paper: ha! good luck… paper is a word document, so no version control. The plots/data are mostly stored in the following places:
- Results pertaining to the simulations (no NMR comparison data):
- Dark state → mcgee:/home/nleioatts/work/simulation/meta-i-rhod
- Complex counterion → mcgee:/home/nleioatts/work/simulation/light-rhod
- NMR data:
- Raw NMR data and full histograms → mcgee:/home/nleioatts/work/nleioatts/Papers/Meta-I-NMR
- Lineshape:
- The lineshape fitting tools are in the sun, but should you run into problems check this directory → mcgee:/home/nleioatts/work/nleioatts/lineshape
- Results pertaining to the simulations (no NMR comparison data):
Uncompleted Projects
CG rhodopsin in SDPE bilayer for Harel Weinstein. It might take more time to find out what progress I made than to regenerate the data… but just in case I have stored it.- Ran 8 trajectories of inactive rhodopsin using MARTINI FF → mcgee:/scratch/nleioatts/cg_simulations/inactive
- TODO:
- Run counterpart simulations of active state. This was started, but I ran into problems with GROMACS and ran out of time to debug them… unfortunately there isn’t much here but see → mcgee:/home/nleioatts/work/cg_simulation/act
- For some info, probably best to start over for active sims though…