21 May
2014
21 May
'14
8:18 p.m.
On 5/21/14, 4:03 PM, Joseph Eschweiler wrote: > _IMP_base.UsageException: Usage check failure: No optimized particles found > Context: MCCG Sampler 0::create_sample/MCCG Sampler 0::do_sample
Samplers are only really supposed to move particles that have been marked as optimizable. MC in 2.0 and earlier was a bit lax about actually enforcing this though - but as you've seen it was tightened up in 2.2. You'll need to mark your actual particles as optimizable, e.g. by calling XYZ::set_coordinates_are_optimized().
Ben
--
ben@salilab.org http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle