odin_gameplan.txt

IMMEDIATE:

(1) implement log_likehihood method using pymc for ExptData models
(2) test all methods in ExptData
(3) test implemented methods in model.py


To Do
-----
(1) Finish implementation of models.py
    ---> merge in potential.py
(2) implement odin file spec
(3) write master process



ODIN game plan
--------------
-- X-ray scattering
-- NMR
-- Drive OpenMM


Drive OpenMM
------------

(1) Implement or access the OpenMM API for an MC move
(2) Implement MC hooks into ODIN
(3) Generate a directory structure for keeping trajectory data around
(4) MySQL db for keeping track of trajectories, predictions from trajs, expt data



NMR
---

(1) Enumerate NMR experiments we might hope to predict, and find out what prediction methods exist to model those experiments.

-- Chemical shifts
-- J-couplings
-- RDCs


(2) Implement a program to acquire and parse available NMR datasets.

-- BMRB, etc.

(3) Acquire/implement prediction algorithms, along with a python interface.

(4) Plug that interface into ODIN ExptData classes.




X-ray Scattering
----------------
(1) Implement a KamSol program to speedily predict scattering patterns.
(2) Plug this into ExptData