>>> /depts.washington.edu/bakerpg.

Here.

Found after a little searching! Still, at least I know the telephone and fax number of Publication Services now!

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Wave upon wave of demented avengers march cheerfully out of obscurity into the dream.

I had a nose through the paper, and although I did not understand all of it, got a feel for the job.

If you go back to what I said, and DB agreed...

>>>
The preconceptions cloud the view of the problem. Somebody from a completely unrelated discipline can sometimes see a solution to the real problem, simply because their thought process when looking at the data set is different.
<<<

... I don't believe turning us into biochemists would help!

What I would like to see is a description of the data, in terms of simple numbers, not necessarily what they represent, into and out of the models, (so if I write a program, it will be compatible with yours), and how the various things, for example, the "energy" can be retrieved. If you have a function which accepts a sequence and angles structure and returns the "energy" that is good enough, I do not need to know how it works, I am trying to solve this from a data processors perspective, not a biochemists.

If I take a sequence, say "MET LYS LYS ALA VAL", and vary the various phi and psi angles within the stated constraints, how do I proceed, and how do I validate my solution with the experimentally dervied structure. I have my own ideas about that, but it is obviously better to use yours so we are comparing like with like.

As an aside, I was suprised to see degrees rather than Radians being used.

I don't think I've felt this motivated about a development challenge for years, my head has been spinning with ideas. Even if it never gets anywhere, I thank you for that anyway!

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Wave upon wave of demented avengers march cheerfully out of obscurity into the dream.

We will be posting the code that is running now soon, and once you have it we can give you a command line that will do exactly what you want (angles -> coordinates -> energy) . to go from torsion angles to cartesian coordinates and then to evaluate the energy is straightforward, but you probably are better off using rosetta as a black box to do this than writing your own program.

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Excellent. I look forward to it.

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Wave upon wave of demented avengers march cheerfully out of obscurity into the dream.