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rigidbody cannot handle ensemble as input for docking #148

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rvhonorato opened this issue Nov 25, 2021 · 0 comments · Fixed by #152
Closed

rigidbody cannot handle ensemble as input for docking #148

rvhonorato opened this issue Nov 25, 2021 · 0 comments · Fixed by #152
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@rvhonorato
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The currently way of handling it results in the following .inp, which is equivalent to a 11-body docking.

coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/e2aP_1F3G_haddock.pdb
eval ($input_pdb_filename_1= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/e2aP_1F3G_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_1_haddock.pdb
eval ($input_pdb_filename_2= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_1_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_10_haddock.pdb
eval ($input_pdb_filename_3= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_10_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_2_haddock.pdb
eval ($input_pdb_filename_4= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_2_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_3_haddock.pdb
eval ($input_pdb_filename_5= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_3_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_4_haddock.pdb
eval ($input_pdb_filename_6= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_4_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_5_haddock.pdb
eval ($input_pdb_filename_7= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_5_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_6_haddock.pdb
eval ($input_pdb_filename_8= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_6_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_7_haddock.pdb
eval ($input_pdb_filename_9= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_7_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_8_haddock.pdb
eval ($input_pdb_filename_10= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_8_haddock.pdb")
coor @@/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_9_haddock.pdb
eval ($input_pdb_filename_11= "/Users/abonvin/haddock_git/haddock3/examples/docking-protein-protein/run1/00_topoaa/hpr_ensemble_9_haddock.pdb")
eval ($ncomponents=11)
@rvhonorato rvhonorato self-assigned this Nov 25, 2021
@rvhonorato rvhonorato added the bug Something isn't working label Nov 25, 2021
@joaomcteixeira joaomcteixeira added this to To do in CNS via automation Nov 25, 2021
@joaomcteixeira joaomcteixeira added this to the v3.0.0 stable release milestone Nov 25, 2021
CNS automation moved this from To do to Done Nov 26, 2021
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