I am docking several different proteins and before docking I use fastrelax to relax the individual proteins.
Fir some of the proteins (they are all less than 200 aa) Fastrelax takes extreemly long to generate 25 poses.
For one in particular following error pops up:
core.pack.task: Packer task: initialize from command line()
core.pack.interaction_graph.interaction_graph_factory: Instantiating LinearMemoryInteractionGraph
core.pack.pack_rotamers: built 9099 rotamers at 245 positions.
core.pack.pack_rotamers: IG: 7504384 bytes
core.optimization.Minimizer: reset HESSIN from failed line search
HESSIN for (i,i): 1 1.21939
G for (i): 1 -1.63693e-06
HESSIN for (i,i): 2 1.0625
G for (i): 2 -0.000937159