pnovelli commited on
Commit
1609c60
·
verified ·
1 Parent(s): 1a91975
G1/data/NVT.mdp DELETED
@@ -1,70 +0,0 @@
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- define =
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-
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- ; Integrator stuff
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- integrator = md ; steep or md
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- dt = 0.002
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- nsteps = 250000000 ; -1 no maximum
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- init-step = 0 ;
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- continuation = no
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-
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- ; neighbour search
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- cutoff-scheme = verlet ; the other is bad
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- nst-list = 10 ;frequency of update of neighbours, with verlet-buf-tol its a minimum
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- verlet-buffer-tolerance = 0.005 ; kj/mol/ps might need to put -1.
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- ns-type = grid
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-
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-
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- ; Pbc
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- pbc = xyz ; xyz or xy
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-
20
- ; Vdw
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- rvdw = 1.0
22
- vdwtype = cut-off ; PME or User to look for table /user
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- DispCorr = EnerPres ; corrections to energy and pressure or No
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-
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- ;Electrostatic
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- coulombtype = PME ; User if look for table
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- rcoulomb = 1.0
28
- pme-order = 4
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- fourierspacing = 0.1
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- ewald-rtol = 1.e-5 ; splitting between real and reciprocal
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- ewald-geometry = 3d ; 3d or 3dc
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-
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- IMD-group = non-Water
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-
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- ; T and P
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- tcoupl = v-rescale ; none, nose-hoover, v-rescale
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- nsttcouple = 10 ; 10 if not used
38
- tc-grps = OCB MOL Water_and_ions
39
- tau-t = 0.1 0.1 0.1 ; ps
40
- ref-t = 300 300 300 ; K
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- pcoupl = no ;
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- pcoupltype = isotropic ;
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- compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1
44
- refcoord-scaling = com
45
- tau-p = 5.0 ; ps
46
- ref-p = 1.0 ; bar
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-
48
- ; Constraints
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- constraints = all-bonds ; constraints distances
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- constraint-algorithm = LINCS ; or SHAKE
51
- lincs_iter = 1
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- lincs_order = 4
53
-
54
- ;Generate velocities
55
- gen_vel = yes ; assign velocities from Maxwell distribution
56
- gen_temp = 300 ; temperature for Maxwell distribution
57
- gen_seed = -1 ; generate a random seed
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-
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-
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- ; OUTPUT
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- ; Output control
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- nstenergy = 1000 ; save energies
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- nstlog = 1000 ; update log file every
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- nstxout = 500 ; save coordinates every 1.0 ps
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- ; nstxout-compressed replaces nstxtcout
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-
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- ; COM removal . There are more options like removing from groups or the frequency
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- comm-mode = linear ; linear, angular (removes linear and angular motion) or none
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- nstcomm = 100 ; frequency of removal of com motion
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- nstcalcenergy = 500
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
G1/data/com.ndx DELETED
The diff for this file is too large to render. See raw diff
 
G1/data/conf_template.pdb DELETED
@@ -1,41 +0,0 @@
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- ATOM 16 C1 OCB B 2 18.896 23.137 19.226 1.00 1.00 C
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- ATOM 17 C2 OCB B 2 21.342 23.951 20.381 1.00 1.00 C
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- ATOM 18 C3 OCB X 2 20.136 22.782 18.629 1.00 1.00 C
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- ATOM 19 C4 OCB X 2 18.931 23.951 20.381 1.00 1.00 C
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- ATOM 20 C5 OCB X 2 20.136 24.324 20.962 1.00 1.00 C
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- ATOM 21 C6 OCB X 2 21.377 23.137 19.226 1.00 1.00 C
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- ATOM 22 O1 OCB X 2 22.507 24.274 21.064 1.00 1.00 O
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- ATOM 23 C7 OCB X 2 22.744 22.744 18.579 1.00 1.00 C
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- ATOM 24 C8 OCB X 2 23.163 23.163 21.851 1.00 1.00 C
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- ATOM 25 O2 OCB X 2 24.274 22.507 21.064 1.00 1.00 O
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- ATOM 26 C9 OCB X 2 23.951 21.342 20.381 1.00 1.00 C
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- ATOM 27 C10 OCB X 2 23.137 21.377 19.226 1.00 1.00 C
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- ATOM 28 C11 OCB X 2 22.782 20.136 18.629 1.00 1.00 C
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- ATOM 29 C12 OCB X 2 24.324 20.136 20.962 1.00 1.00 C
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- ATOM 30 C13 OCB X 2 23.137 18.896 19.226 1.00 1.00 C
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- ATOM 31 C14 OCB X 2 23.951 18.931 20.381 1.00 1.00 C
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- ATOM 32 O3 OCB X 2 24.274 17.765 21.064 1.00 1.00 O
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- ATOM 33 C15 OCB X 2 22.744 17.528 18.579 1.00 1.00 C
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- ATOM 34 C16 OCB X 2 21.377 17.135 19.226 1.00 1.00 C
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- ATOM 35 C17 OCB X 2 21.342 16.321 20.381 1.00 1.00 C
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- ATOM 36 C18 OCB X 2 23.163 17.109 21.851 1.00 1.00 C
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- ATOM 37 O4 OCB X 2 22.507 15.998 21.064 1.00 1.00 O
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- ATOM 38 O5 OCB X 2 17.765 24.274 21.064 1.00 1.00 O
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- ATOM 39 C19 OCB X 2 17.528 22.744 18.579 1.00 1.00 C
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- ATOM 40 C20 OCB X 2 17.135 21.377 19.226 1.00 1.00 C
26
- ATOM 41 O6 OCB X 2 15.998 22.507 21.064 1.00 1.00 O
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- ATOM 42 C21 OCB X 2 16.321 21.342 20.381 1.00 1.00 C
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- ATOM 43 C22 OCB X 2 20.136 15.948 20.962 1.00 1.00 C
29
- ATOM 44 C23 OCB X 2 18.931 16.321 20.381 1.00 1.00 C
30
- ATOM 45 C24 OCB X 2 15.948 20.136 20.962 1.00 1.00 C
31
- ATOM 46 C25 OCB X 2 16.321 18.931 20.381 1.00 1.00 C
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- ATOM 47 O7 OCB X 2 17.765 15.998 21.064 1.00 1.00 O
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- ATOM 48 O8 OCB X 2 15.998 17.765 21.064 1.00 1.00 O
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- ATOM 49 C26 OCB X 2 17.109 17.109 21.851 1.00 1.00 C
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- ATOM 50 C27 OCB X 2 17.490 20.136 18.629 1.00 1.00 C
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- ATOM 51 C28 OCB X 2 17.135 18.896 19.226 1.00 1.00 C
37
- ATOM 52 C29 OCB X 2 20.136 17.490 18.629 1.00 1.00 C
38
- ATOM 53 C30 OCB X 2 17.528 17.528 18.579 1.00 1.00 C
39
- ATOM 54 C31 OCB X 2 18.896 17.135 19.226 1.00 1.00 C
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- ATOM 55 C32 OCB X 2 17.109 23.163 21.851 1.00 1.00 C
41
- END
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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G1/data/no_water.gro DELETED
@@ -1,214 +0,0 @@
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- Generic title t= 22949.00000 step= 11474500
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- 211
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- 1MOL C1 1 1.347 0.428 2.338
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- 1MOL C2 2 1.421 0.363 2.404
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- 1MOL C3 3 1.515 0.298 2.496
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- 1MOL C4 4 1.655 0.269 2.439
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- 1MOL C5 5 1.770 0.225 2.531
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- 1MOL C6 6 1.829 0.346 2.598
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- 1MOL O1 7 1.812 0.372 2.716
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- 1MOL O2 8 1.870 0.434 2.526
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- 1MOL H1 9 1.275 0.490 2.290
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- 1MOL H2 10 1.521 0.364 2.582
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- 1MOL H3 11 1.467 0.204 2.524
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- 1MOL H4 12 1.647 0.194 2.360
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- 1MOL H5 13 1.681 0.358 2.381
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- 1MOL H6 14 1.733 0.155 2.607
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- 1MOL H7 15 1.840 0.167 2.471
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- 2OCB C1 16 2.715 0.606 3.834
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- 2OCB C2 17 2.452 0.679 3.886
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- 2OCB C3 18 2.655 0.574 3.955
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- 2OCB C4 19 2.644 0.679 3.740
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- 2OCB C5 20 2.514 0.717 3.767
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- 2OCB C6 21 2.528 0.622 3.986
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- 2OCB O1 22 2.320 0.716 3.889
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- 2OCB C7 23 2.460 0.588 0.085
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- 2OCB C8 24 2.212 0.622 3.886
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- 2OCB O2 25 2.188 0.588 4.024
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- 2OCB C9 26 2.244 0.470 0.035
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- 2OCB C10 27 2.377 0.462 0.075
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- 2OCB C11 28 2.443 0.341 0.082
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- 2OCB C12 29 2.168 0.354 0.036
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- 2OCB C13 30 2.372 0.223 0.066
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- 2OCB C14 31 2.235 0.233 0.045
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- 2OCB O3 32 2.168 0.120 0.003
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- 2OCB C15 33 2.439 0.088 0.083
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- 2OCB C16 34 2.499 0.040 3.986
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- 2OCB C17 35 2.419 4.019 3.886
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- 2OCB C18 36 2.194 0.085 3.899
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- 2OCB O4 37 2.283 4.004 3.901
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- 2OCB O5 38 2.697 0.711 3.617
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- 2OCB C19 39 2.857 0.560 3.808
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- 2OCB C20 40 2.851 0.432 3.727
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- 2OCB O6 41 2.830 0.554 3.519
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- 2OCB C21 42 2.844 0.437 3.589
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- 2OCB C22 43 2.477 3.979 3.766
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- 2OCB C23 44 2.610 4.004 3.737
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- 2OCB C24 45 2.846 0.317 3.518
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- 2OCB C25 46 2.840 0.198 3.589
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- 2OCB O7 47 2.655 3.976 3.610
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- 2OCB O8 48 2.800 0.089 3.517
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- 2OCB C26 49 2.659 0.056 3.521
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- 2OCB C27 50 2.848 0.312 3.797
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- 2OCB C28 51 2.843 0.192 3.728
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- 2OCB C29 52 2.635 0.055 3.960
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- 2OCB C30 53 2.834 0.060 3.802
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- 2OCB C31 54 2.691 0.026 3.836
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- 2OCB C32 55 2.698 0.610 3.514
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- 2OCB C33 56 2.536 0.081 0.202
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- 2OCB C34 57 2.561 3.970 0.250
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- 2OCB C35 58 2.543 3.966 0.400
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- 2OCB O9 59 2.433 3.982 0.451
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- 2OCB C36 60 2.551 0.593 0.209
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- 2OCB C37 61 2.623 0.728 0.209
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- 2OCB C38 62 2.686 0.751 0.344
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- 2OCB O10 63 2.686 0.862 0.393
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- 2OCB C39 64 2.949 0.558 3.930
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- 2OCB C40 65 3.088 0.499 3.904
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- 2OCB C41 66 3.162 0.441 4.022
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- 2OCB O11 67 3.199 0.513 0.080
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- 2OCB C42 68 2.939 0.048 3.913
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- 2OCB C43 69 2.925 3.947 3.987
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- 2OCB C44 70 3.010 3.921 0.077
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- 2OCB O12 71 2.970 3.856 0.171
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- 2OCB C45 72 2.094 0.686 3.816
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- 2OCB C46 73 1.885 0.763 3.645
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- 2OCB C47 74 1.965 0.643 3.840
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- 2OCB C48 75 2.115 0.767 3.705
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- 2OCB C49 76 2.013 0.808 3.620
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- 2OCB C50 77 1.863 0.676 3.751
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- 2OCB C51 78 2.675 0.655 3.371
81
- 2OCB C52 79 2.580 0.709 3.117
82
- 2OCB C53 80 2.731 0.587 3.264
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- 2OCB C54 81 2.575 0.749 3.354
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- 2OCB C55 82 2.526 0.773 3.227
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- 2OCB C56 83 2.684 0.620 3.137
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- 2OCB C57 84 2.616 0.004 3.385
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- 2OCB C58 85 2.507 3.973 3.137
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- 2OCB C59 86 2.504 3.954 3.379
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- 2OCB C60 87 2.676 0.044 3.267
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- 2OCB C61 88 2.621 0.019 3.142
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- 2OCB C62 89 2.451 3.925 3.255
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- 2OCB C63 90 2.061 0.060 3.831
93
- 2OCB C64 91 1.839 0.042 3.671
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- 2OCB C65 92 2.070 4.023 3.712
95
- 2OCB C66 93 1.941 0.114 3.875
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- 2OCB C67 94 1.829 0.104 3.795
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- 2OCB C68 95 1.957 4.013 3.632
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- 2OCB O13 96 2.410 0.843 3.203
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- 2OCB O14 97 2.667 0.083 3.030
100
- 2OCB O15 98 2.344 3.840 3.245
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- 2OCB O16 99 2.039 0.891 3.513
102
- 2OCB O17 100 1.736 0.642 3.791
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- 2OCB O18 101 1.967 3.960 3.506
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- 2OCB O19 102 1.707 0.162 3.821
105
- 2OCB C69 103 2.748 0.194 3.033
106
- 2OCB C70 104 2.919 0.407 3.036
107
- 2OCB C71 105 2.693 0.321 3.036
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- 2OCB C72 106 2.885 0.173 3.028
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- 2OCB C73 107 2.974 0.280 3.032
110
- 2OCB C74 108 2.782 0.426 3.028
111
- 2OCB O20 109 2.744 0.558 3.030
112
- 2OCB C75 110 2.100 0.839 3.401
113
- 2OCB C76 111 2.230 0.699 3.196
114
- 2OCB C77 112 2.048 0.725 3.342
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- 2OCB C78 113 2.224 0.882 3.356
116
- 2OCB C79 114 2.287 0.810 3.255
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- 2OCB C80 115 2.106 0.653 3.238
118
- 2OCB C81 116 2.255 3.809 3.345
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- 2OCB C82 117 2.077 3.752 3.546
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- 2OCB C83 118 2.276 3.700 3.428
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- 2OCB C84 119 2.142 3.888 3.359
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- 2OCB C85 120 2.060 3.866 3.469
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- 2OCB C86 121 2.181 3.663 3.522
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- 2OCB C87 122 2.198 3.549 3.616
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- 2OCB O21 123 2.295 3.477 3.607
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- 2OCB C88 124 1.613 0.441 0.183
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- 2OCB O22 125 1.614 0.550 0.236
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- 2OCB C89 126 2.049 0.523 3.194
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- 2OCB O23 127 2.049 0.488 3.077
130
- 2OCB O24 128 2.634 3.941 0.477
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- 2OCB O25 129 3.114 3.982 0.088
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- 2OCB O26 130 3.166 0.321 0.009
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- 2OCB C90 131 3.121 0.260 3.024
134
- 2OCB O27 132 3.169 0.158 3.069
135
- 2OCB O28 133 1.566 0.351 0.250
136
- 2OCB O29 134 2.133 3.536 3.718
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- 2OCB O30 135 3.191 0.352 2.988
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- 2OCB O31 136 1.975 0.469 3.273
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- 2OCB O32 137 2.747 0.665 0.404
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- 2OCB C91 138 1.706 0.526 3.859
141
- 2OCB C92 139 1.651 0.300 4.008
142
- 2OCB C93 140 1.722 0.400 3.803
143
- 2OCB C94 141 1.667 0.535 3.992
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- 2OCB C95 142 1.639 0.424 0.038
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- 2OCB C96 143 1.694 0.287 3.877
146
- 2OCB C97 144 1.764 0.380 3.659
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- 2OCB C98 145 2.283 1.006 3.420
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- 2OCB C99 146 2.543 0.334 3.051
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- 2OCB C 147 2.110 4.008 3.274
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- 2OCB H1 148 2.706 0.516 4.031
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- 2OCB H2 149 2.452 0.761 3.689
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- 2OCB H3 150 2.389 0.667 0.108
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- 2OCB H4 151 2.244 0.532 3.831
154
- 2OCB H5 152 2.549 0.331 0.105
155
- 2OCB H6 153 2.062 0.357 0.013
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- 2OCB H7 154 2.356 0.023 0.112
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- 2OCB H8 155 2.246 0.163 3.841
158
- 2OCB H9 156 2.898 0.642 3.748
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- 2OCB H10 157 2.411 3.932 3.693
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- 2OCB H11 158 2.851 0.315 3.410
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- 2OCB H12 159 2.595 0.141 3.548
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- 2OCB H13 160 2.853 0.310 3.906
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- 2OCB H14 161 2.711 0.097 4.024
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- 2OCB H15 162 2.868 4.022 3.726
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- 2OCB H16 163 2.625 0.531 3.537
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- 2OCB H17 164 2.631 0.133 0.194
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- 2OCB H18 165 2.480 0.134 0.279
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- 2OCB H19 166 2.484 3.903 0.210
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- 2OCB H20 167 2.661 3.941 0.216
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- 2OCB H21 168 2.629 0.517 0.214
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- 2OCB H22 169 2.493 0.589 0.301
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- 2OCB H23 170 2.699 0.740 0.132
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- 2OCB H24 171 2.547 0.805 0.194
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- 2OCB H25 172 2.955 0.658 3.975
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- 2OCB H26 173 2.905 0.497 4.009
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- 2OCB H27 174 3.072 0.412 3.839
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- 2OCB H28 175 3.147 0.569 3.844
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- 2OCB H29 176 3.038 0.052 3.867
179
- 2OCB H30 177 2.931 0.133 3.981
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- 2OCB H31 178 2.820 3.938 4.017
181
- 2OCB H32 179 2.943 3.870 3.911
182
- 2OCB H33 180 1.798 0.796 3.588
183
- 2OCB H34 181 1.945 0.575 3.923
184
- 2OCB H35 182 2.216 0.797 3.681
185
- 2OCB H36 183 2.544 0.739 3.019
186
- 2OCB H37 184 2.804 0.508 3.278
187
- 2OCB H38 185 2.519 0.791 3.437
188
- 2OCB H39 186 2.458 3.957 3.041
189
- 2OCB H40 187 2.456 3.927 3.473
190
- 2OCB H41 188 2.764 0.108 3.271
191
- 2OCB H42 189 1.751 0.045 3.607
192
- 2OCB H43 190 2.159 3.965 3.685
193
- 2OCB H44 191 1.934 0.170 3.968
194
- 2OCB H45 192 2.980 0.497 3.033
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- 2OCB H46 193 2.926 0.073 3.023
196
- 2OCB H47 194 2.285 0.659 3.111
197
- 2OCB H48 195 1.960 0.682 3.388
198
- 2OCB H49 196 2.013 3.735 3.632
199
- 2OCB H50 197 2.359 3.630 3.419
200
- 2OCB H51 198 1.626 0.209 0.030
201
- 2OCB H52 199 1.656 0.630 0.012
202
- 2OCB H53 200 1.871 0.362 3.653
203
- 2OCB H54 201 1.721 0.293 3.609
204
- 2OCB H55 202 1.745 0.462 3.589
205
- 2OCB H56 203 2.261 1.005 3.527
206
- 2OCB H57 204 2.391 1.011 3.409
207
- 2OCB H58 205 2.245 1.102 3.385
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- 2OCB H59 206 2.484 0.268 2.987
209
- 2OCB H60 207 2.515 0.309 3.153
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- 2OCB H61 208 2.515 0.438 3.031
211
- 2OCB H62 209 2.002 4.017 3.261
212
- 2OCB H63 210 2.148 0.068 3.319
213
- 2OCB H64 211 2.154 3.999 3.174
214
- 4.03244 4.03244 4.03244
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
G1/data/plumed.dat DELETED
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- HOST: GROUP ATOMS=16-211 #host atoms
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- LIGC: GROUP ATOMS=1-6 #carbon atoms in the ligand
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-
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- WHOLEMOLECULES ENTITY0=HOST
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- FIT_TO_TEMPLATE STRIDE=1 REFERENCE=conf_template.pdb TYPE=OPTIMAL #coordinates alignment
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- lig: CENTER ATOMS=LIGC
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-
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- v1: FIXEDATOM AT=2.0136,2.0136,2.0 #virtual atoms
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-
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- cyl: DISTANCE ATOMS=v1,lig COMPONENTS
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- radius: MATHEVAL ARG=cyl.x,cyl.y FUNC=sqrt(x*x+y*y) PERIODIC=NO
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-
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- funnel: MATHEVAL ARG=radius,cyl.z VAR=r,z FUNC=(r+1.0*(-1.2+z))*step(-z+1.)+(r-0.2)*step(z-1.) PERIODIC=NO
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- UPPER_WALLS AT=0 ARG=funnel KAPPA=2000.0 LABEL=funnelwall #funnel restraint
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- UPPER_WALLS AT=1.8 ARG=cyl.z KAPPA=4000.0 EXP=2 LABEL=upper_wall #upper limit of cyl.z
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-
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- PRINT ARG=* STRIDE=250 FILE=COLVAR FMT=%8.4f
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-
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- ENDPLUMED
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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