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Re: [IMP-users] Conjugate Gradient optimizer with rigid bodies

On 11/10/15 2:25 AM, Karine VOLTZ wrote:

I have a system consisting of several sub-units all represented as
rigid bodies (even sub-units containing only one domain). I have
tried a MC sampling with a simple set of restraints on the system and
it's working fine. Now I would like to use the
IMP.core.MonteCarloWithLocalOptimization() using a CG optimizer but
it does not seem to work
The ConjugateGradients optimizer (which is what the local optimization uses) does not support rigid bodies and so won't move them; see the note at http://integrativemodeling.org/nightly/doc/ref/classIMP_1_1core_1_1ConjugateGradients.html 

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