MantisBT - Rosetta
I get an assertion failure during rotamer trials. The molecule has extra connections and pseudobonds. It does not seem to fail during all rotamer trials but it is reproducible given a constant seed.
-snip-
Assertion failed: (connection_gaps_.size() == at2dat.conn_dat( res2_cpdat_ ).size()), function operator(), file src/core/scoring/etable/etrie/TrieCountPairGeneric.hh, line 93.
-snip-
-commandline-
./rosetta/rosetta_source/bin/oop_dock_design.macosgccdebug @flags -database ./rosetta/rosetta_git/rosetta/rosetta_database
-commandline-
Uploaded is pdb file.
-flags file-
-s ./mdm2_oopFWFL_initial_4th_altered.pdb
-nstruct 1
-constraints::cst_fa_file ./constraint_file
-constraints::cst_fa_weight 1
-resfile ./mdm2_oop_interface_FWFL.res
-in:file:fullatom
-pert_num 10
-pert_pep_num_rep 10
-final_design_min false
-dock_design_loop_num 10
-oop_positions 86 88
-packing:linmem_ig 10
-constant_seed true
-jran -103337249
-flags file-
-res file-
NATRO
EX 1 EX 2 EX 3 EX 4
EX_CUTOFF 0
USE_INPUT_SC
start
#kdrew: these are oop positions
2 B NATAA
3 B NATAA
4 B NATAA
5 B NATAA
-res file-
-constraints file-
AtomPair CYP 2B CZP 3B HARMONIC 1.52 0.05
AtomPair CYP 4B CZP 5B HARMONIC 1.52 0.05
-constraints file-
mdm2_oopFWFL_initial_4th_altered.pdb (124,934) 2012-07-18 14:15https://carbon.structbio.vanderbilt.edu/mantisbt/file_download.php?file_id=5&type=bug