Previously, I want to add spin to the "Initial Perturbation" on protein-protein docking (https://www.rosettacommons.org/node/11700), and I with the second partner spin around the axes of the center of the two ligands. I think using AtomTree can set a jump between the two ligands, so I introduced the SpinMover to control the rotating axis. Can the jump be set between two ligands? Because I got an error when running with modified FoldTree:
protocols.rosetta_scripts.ParsedProtocol: (0) [ ERROR ] Exception while processing protocol:
AN INTERNAL ERROR HAS OCCURRED. PLEASE SEE THE CONTENTS OF ROSETTA_CRASH.log FOR DETAILS.
terminate called after throwing an instance of 'std::out_of_range'
what(): map::at
Got some signal... It is:6
Signal 6 (SIGABRT) means that the process was aborted. This usually means an internal Rosetta error caused by (often) bad inputs, (sometimes) developer error, or (rarely) hardware problems.
original fold tree: FOLD_TREE EDGE 1 480 -1 EDGE 1 481 1 EDGE 1 482 2 EDGE 482 862 -1 EDGE 1 863 3 EDGE 1 864 4
runnable fold tree: FOLD_TREE EDGE 321 1 -1 EDGE 321 481 -1 EDGE 321 823 1 EDGE 823 482 -1 EDGE 823 864 -1
error fold tree: FOLD_TREE EDGE 864 863 1 EDGE 864 862 2 EDGE 862 482 -1 EDGE 864 481 3 EDGE 864 480 4 EDGE 480 1 -1
the residue 864 and 481 are ligands, 863 is Zn
It seems like the ligand cannot be the start in the EDGE.
Any suggestions will be insightful!