10 Nov
2015
10 Nov
'15
9:18 a.m.
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_1Conjugate...
Ben
--
ben@salilab.org https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle