I apologize for being so persistent when it comes to posting in this forum but I came across another issue I cannot resolve myself.
After reaching the final stages of my structure calculation I would like to include SAXS scoring. Normal SAXS scoring using the "saxs_score X" flag in a scoring file works but takes ages (up to 6 h compared to 12 min without SAXS) to finish one structure. Therefore I would like to try the latest and as far as I am aware from the literature also best SAXS scoring; termed "FastSAXS" in Rosetta3.3.
Any protocol I tried with the fast_saxs flag (comparative modelling; simple ab initio folding or foldndock) fails to finish. I do not get an error message in either case. The last message I get is that the SAXS protocol is initialized for scoring. The process continues to run on the cpu but no other output is generated and even after 72 h nothing has happened - just as if its caught in an infinite loop.
Could anyone please help?
Last lines of output:
core.scoring.saxs.FastSAXSEnergy: Loading SAXS spectrum
core.scoring.dunbrack: Dunbrack library took 0.04 seconds to load from binary
core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph
core.pack.pack_rotamers: built 204 rotamers at 29 positions.
core.pack.pack_rotamers: IG: 77728 bytes