Conjugate Gradient optimizer with rigid bodies
Dear all,
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: monitoring the energies at each MC step shows always the same energy. I wanted to know if it's actually possible to use the function IMP.core.MonteCarloWithLocalOptimization() with rigid bodies?
Thank you in advance for your help,
Karine
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
participants (2)
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Ben Webb
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Karine VOLTZ