On 10/29/15 8:10 AM, Ajasja Ljubetič wrote: > Any comments and suggestions are welcome. in particular I'd like to > know: how/if restraints be added in modeller based on SAXS data? And if > it really is a very bad idea to use this unsupported functionality?
All of our recent SAXS work is in IMP, not Modeller, so it's not a great idea to use the Modeller code. If you want to build models then filter against SAXS data, FoXS is definitely the way to go. You can certainly include SAXS as a restraint during modeling, but it's expensive to evaluate.
The slides you referenced pull in various parts of the IMP documentation. For example, the section on FoXS is largely based on the example in the IMP manual: http://integrativemodeling.org/2.5.0/doc/manual/foxs_nup133.html
Ben Webb, Modeller Caretaker