Re: [IMP-dev] modeller restraints from imp

[Ben Webb <>]

Keren Lasker wrote:
> Can one call modeller restraints from imp and use it in the optimization ?

It depends on the kind of Modeller restraint. If it is a static
restraint (e.g. in the restraints file) the easiest solution is to
convert that Modeller restraint to an equivalent IMP one (either by hand
or by using IMP.modeller.load_restraints_file).

You could also use IMP.modeller.ModellerRestraints, which is a Restraint
that adds all of the currently defined Modeller restraints to the IMP
scoring function. The only caveat there though is that the current code
that keeps the Modeller atoms matching the IMP particles does not
preserve all atom information, so certain terms (e.g. nonbonded
interactions) may not work correctly.

What kind of restraint did you want to use?

	Ben
-- 
                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle