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Merge pull request #41 from rvhonorato/rigdock
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Re-implement rigid body docking
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@rvhonorato
rvhonorato authored Jul 29, 2021
2 parents 4af09f1 + 8c33e50 commit 1624426
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bin/cns
# ignore generated data of the examples
examples/*/run*

1,643 changes: 1,643 additions & 0 deletions examples/rigid_body_docking/1a2k_l_u.pdb
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! HADDOCK AIR restraints for 1st partner
!
assign ( resid 69 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 242 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 259 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 260 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 292 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 294 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 295 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 321 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 323 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
assign ( resid 324 and segid A)
(
( resid 39 and segid B)
or
( resid 41 and segid B)
or
( resid 42 and segid B)
or
( resid 44 and segid B)
or
( resid 67 and segid B)
or
( resid 69 and segid B)
or
( resid 71 and segid B)
or
( resid 76 and segid B)
) 2.0 2.0 0.0
!
! HADDOCK AIR restraints for 2nd partner
!
assign ( resid 39 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 41 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 42 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 44 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 67 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 69 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 71 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
!
assign ( resid 76 and segid B)
(
( resid 69 and segid A)
or
( resid 242 and segid A)
or
( resid 259 and segid A)
or
( resid 260 and segid A)
or
( resid 292 and segid A)
or
( resid 294 and segid A)
or
( resid 295 and segid A)
or
( resid 321 and segid A)
or
( resid 323 and segid A)
or
( resid 324 and segid A)
) 2.0 2.0 0.0
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