[modeller_usage] Using an external program to calculate an element of the energy function

[Lucas Bleicher <>]

Let's call F(x) the Modeller objective function, which
is minimized during the simulated annealing procedure.
I'd like to use an alternative function to be
minimized, say:

F'(x) = F(x) + k.G(x)

where F(x) is the original function, k is an arbitrary
constant and G(x) is another function which can be
calculated by an external program, given an
intermediate model PDB file. Is there a way to
accomplish this without having to edit Modeller's
code? If so, how could I write a script to do this?

Lucas



	



	
		
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