Project ID: plumID:19.004
Source: MI-UBQ/4REP/plumed_4REP.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
# info
MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
STRUCTURE
a file in pdb format containing a reference structure
=../DATA/template.pdb
# define protein prot:
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
ATOMS
the numerical indexes for the set of atoms in the group
=1-1231 # and make protein whole
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
ENTITY0
the atoms that make up a molecule that you wish to align
=prot
# chemical shifts cs:
CS2BACKBONE
Calculates the backbone chemical shifts for a protein. More details
ATOMS
The atoms to be included in the calculation, e
=prot
DATADIR
The folder with the experimental chemical shifts
=../DATA
NOPBC
ignore the periodic boundary conditions when calculating distances
TEMPLATE
A PDB file of the protein system
=../DATA/template.pdb
# RDCs
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=nh
GYROM
Add the product of the gyromagnetic constants for the bond
=-72.5388
SCALE
Add the scaling factor to take into account concentration and other effects
=0.001060
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=20,21
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=8.17
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=37,38
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.271
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=56,57
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-10.489
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=76,77
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.871
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=92,93
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.152
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=114,115
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.70
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=128,129
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.461
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=161,162
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.6340
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=168,169
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=7.528
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=190,191
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.378
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=204,205
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.947
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=223,224
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.713
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=237,238
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.851
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=256,257
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.909
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=271,272
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.041
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=287,288
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=10.513
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=316,317
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=4.071
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=327,328
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.119
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=339,340
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-11.814
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=353,354
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.098
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=387,388
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.948
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=401,402
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.892
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=417,418
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.223
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=439,440
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.502
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=449,450
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.176
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=471,472
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.709
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=490,491
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-4.284
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=507,508
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.265
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=519,520
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.258
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=541,542
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.525
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=556,557
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=12.503
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=563,564
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=13.879
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=610,611
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-10.701
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=622,623
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.94
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=639,640
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.874
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=656,657
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.719
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=680,681
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.679
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=699,700
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.979
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=718,719
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-4.239
ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=738,739
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.052
ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=748,749
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.05
ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=755,756
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=10.826
ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=777,778
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.50
ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=794,795
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.857
ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=813,814
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=6.788
ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=828,829
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=16.983
ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=847,848
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=6.3010
ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=871,872
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.761
ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=885,886
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-11.021
ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=904,905
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-10.855
ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=915,916
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.863
ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=927,928
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-10.403
ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=948,949
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-7.355
ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=962,963
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.911
ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=981,982
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.513
ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=998,999
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=11.051
ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1020,1021
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-10.721
ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1035,1036
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-4.026
ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1046,1047
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-11.32
ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1060,1061
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-9.846
ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1079,1080
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.736
ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1096,1097
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.348
ATOMS63
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1115,1116
COUPLING63
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-4.552
ATOMS64
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1131,1132
COUPLING64
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.23
ATOMS65
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1150,1151
COUPLING65
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.34
ATOMS66
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1174,1175
COUPLING66
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-8.33
ATOMS67
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1193,1194
COUPLING67
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.46
ATOMS68
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1217,1218
COUPLING68
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.11
ATOMS69
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1224,1225
COUPLING69
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.12 ... RDC
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=caha
GYROM
Add the product of the gyromagnetic constants for the bond
=179.9319
SCALE
Add the scaling factor to take into account concentration and other effects
=0.00125
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=5,6
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-16.4200
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=22,23
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=7.6090
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=39,40
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=12.1850
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=58,59
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=26.2980
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=78,79
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=23.6130
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=94,95
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=17.9660
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=116,117
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=16.8620
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=149,150
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-11.4530
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=170,171
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=9.0170
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=192,193
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=11.3000
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=206,207
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=18.3460
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=225,226
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=24.7330
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=239,240
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=22.8980
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=258,259
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=8.3010
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=273,274
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=17.9190
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=289,290
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-14.9170
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=312,313
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-6.8720
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=329,330
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=24.8860
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=341,342
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=20.3720
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=355,356
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=6.7800
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=374,375
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-28.1920
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=389,390
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=15.1620
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=403,404
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.2050
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=419,420
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=15.6350
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=441,442
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-36.4040
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=451,452
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=23.0280
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=473,474
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=5.2260
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=492,493
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-22.9430
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=521,522
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=14.5000
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=543,544
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=16.4780
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=565,566
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-37.9860
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=592,593
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.4290
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=606,607
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=3.8040
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=612,613
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=5.4760
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=624,625
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-11.6040
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=641,642
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=11.7480
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=658,659
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=12.5700
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=682,683
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=14.8130
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=701,702
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=16.8520
ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=720,721
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=17.0260
ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=740,741
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=16.8020
ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=757,758
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-14.5340
ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=779,780
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=17.0350
ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=796,797
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.1020
ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=815,816
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-36.6040
ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=830,831
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=4.6550
ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=849,850
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.0650
ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=873,874
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=12.8990
ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=887,888
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-20.8260
ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=906,907
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=8.9290
ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=929,930
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=17.2540
ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=950,951
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-20.7590
ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=964,965
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=18.9480
ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=983,984
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=5.4260
ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1000,1001
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=6.7040
ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1022,1023
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=6.7840
ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1037,1038
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=25.4700
ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1048,1049
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=26.9410
ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1062,1063
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=23.7840
ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1081,1082
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=17.0500
ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1098,1099
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=15.7550
ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1117,1118
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=13.8650 ... RDC
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cn
GYROM
Add the product of the gyromagnetic constants for the bond
=-18.2385
SCALE
Add the scaling factor to take into account concentration and other effects
=0.00117
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=18,20
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.816
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=35,37
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.106
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=54,56
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.142
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=74,76
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.795
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=90,92
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.48
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=112,114
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.106
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=126,128
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.03
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=166,168
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.963
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=188,190
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.763
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=202,204
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.732
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=221,223
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.477
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=235,237
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.533
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=254,256
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.756
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=269,271
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.697
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=285,287
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.81
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=314,316
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.026
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=325,327
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.522
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=351,353
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.258
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=385,387
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.523
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=399,401
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.161
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=415,417
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.146
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=437,439
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.206
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=447,449
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.023
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=469,471
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.131
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=488,490
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.578
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=505,507
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.014
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=517,519
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.116
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=539,541
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.398
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=554,556
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.867
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=561,563
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.915
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=608,610
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.425
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=620,622
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.792
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=637,639
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.895
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=654,656
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.146
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=678,680
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.391
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=697,699
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.748
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=716,718
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.174
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=736,738
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.887
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=746,748
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.567
ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=753,755
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.012
ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=775,777
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.97
ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=792,794
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.773
ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=811,813
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.377
ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=826,828
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.089
ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=845,847
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.963
ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=869,871
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.946
ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=883,885
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.31
ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=902,904
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.795
ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=913,915
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.212
ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=925,927
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.621
ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=946,948
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.017
ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=960,962
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.684
ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=979,981
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.443
ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=996,998
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.373
ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1018,1020
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.036
ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1033,1035
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.301
ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1044,1046
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.649
ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1058,1060
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.389
ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1077,1079
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.188
ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1094,1096
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.258
ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1113,1115
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.375
ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1129,1131
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.43
ATOMS63
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1148,1150
COUPLING63
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.65
ATOMS64
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1172,1174
COUPLING64
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.82
ATOMS65
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1191,1193
COUPLING65
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.34
ATOMS66
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1215,1217
COUPLING66
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.39
ATOMS67
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1222,1224
COUPLING67
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.49 ... RDC
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=chn
GYROM
Add the product of the gyromagnetic constants for the bond
=179.9319
SCALE
Add the scaling factor to take into account concentration and other effects
=0.00100
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=18,21
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.608
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=35,38
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.927
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=54,57
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.066
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=74,77
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.343
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=90,93
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.683
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=112,115
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.73
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=126,129
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.128
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=166,169
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.057
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=188,191
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.491
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=202,205
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.933
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=221,224
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.481
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=235,238
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.874
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=254,257
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=3.199
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=269,272
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.896
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=285,288
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.442
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=314,317
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.783
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=325,328
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.076
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=351,354
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.228
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=385,388
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.881
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=399,402
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=3.717
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=415,418
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.428
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=437,440
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.282
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=447,450
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.815
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=469,472
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.36
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=488,491
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.888
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=505,508
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.772
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=517,520
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.723
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=539,542
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.986
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=554,557
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.433
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=561,564
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.019
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=608,611
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.012
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=620,623
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.97
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=637,640
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.032
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=654,657
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.815
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=678,681
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.11
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=697,700
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.554
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=716,719
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.326
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=736,739
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.547
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=746,749
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.448
ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=753,756
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.255
ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=775,778
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.941
ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=792,795
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.437
ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=811,814
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.641
ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=826,829
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.451
ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=845,848
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.361
ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=869,872
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.759
ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=883,886
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.312
ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=902,905
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.237
ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=913,916
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.97
ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=925,928
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=3.004
ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=946,949
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.136
ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=960,963
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.996
ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=979,982
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.422
ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=996,999
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-5.048
ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1018,1021
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.908
ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1033,1036
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.365
ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1044,1047
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.784
ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1058,1061
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.897
ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1077,1080
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.281
ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1094,1097
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.59
ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1113,1116
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.261
ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1129,1132
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.42
ATOMS63
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1148,1151
COUPLING63
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.60
ATOMS64
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1172,1175
COUPLING64
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.57
ATOMS65
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1191,1194
COUPLING65
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.35
ATOMS66
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1222,1225
COUPLING66
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.77 ... RDC
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cac
GYROM
Add the product of the gyromagnetic constants for the bond
=45.2404
SCALE
Add the scaling factor to take into account concentration and other effects
=0.00115
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=5,18
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.42
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=22,35
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.613
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=39,54
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.055
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=58,74
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.473
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=78,90
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.279
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=94,112
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.134
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=116,126
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.164
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=149,159
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.594
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=163,166
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.889
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=192,202
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.532
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=206,221
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.609
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=225,235
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.769
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=239,254
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.139
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=258,269
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.096
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=273,285
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.139
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=312,314
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.518
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=318,325
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.197
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=329,337
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.73
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=341,351
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.596
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=374,385
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.769
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=389,399
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.414
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=403,415
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.46
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=419,437
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.492
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=441,447
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.451
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=451,469
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.269
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=473,488
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.695
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=492,505
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.361
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=509,517
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.297
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=521,539
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.416
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=543,554
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.354
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=558,561
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.225
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=606,608
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.587
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=612,620
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.714
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=624,637
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.373
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=658,678
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.944
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=682,697
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.246
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=720,736
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.34
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=740,746
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.573
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=750,753
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.165
ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=757,775
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.997
ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=779,792
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.735
ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=796,811
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.67
ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=815,826
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.165
ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=842,845
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.013
ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=873,883
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.872
ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=887,902
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.23
ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=906,913
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.112
ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=917,925
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.188
ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=929,946
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.944
ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=950,960
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.578
ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=964,979
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.467
ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1000,1018
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.797
ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1022,1033
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.917
ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1037,1044
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.881
ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1048,1058
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.135
ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1062,1077
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.868
ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1081,1094
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.143
ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1098,1113
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-3.068
ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1117,1129
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.40
ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1133,1148
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.75
ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1152,1172
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.43
ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1176,1191
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.12
ATOMS63
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1195,1215
COUPLING63
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.26
ATOMS64
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1219,1222
COUPLING64
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.15 ... RDC
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cacb
GYROM
Add the product of the gyromagnetic constants for the bond
=45.2404
SCALE
Add the scaling factor to take into account concentration and other effects
=0.00105
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=5,7
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.6670
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=94,96
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.0980
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=116,118
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.5750
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=149,151
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.4430
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=170,172
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.1530
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=192,194
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.6660
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=206,208
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.0270
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=225,227
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.9520
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=258,260
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.6260
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=289,291
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.2600
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=312,309
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.9920
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=341,343
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.5390
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=355,357
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.6610
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=374,376
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.3180
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=441,443
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.6140
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=492,494
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.3580
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=543,545
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.4970
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=565,567
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.2690
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=606,603
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.0140
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=612,614
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.4080
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=658,660
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.4270
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=682,684
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.6910
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=740,742
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.9470
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=757,759
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.4360
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=796,798
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.2730
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=849,851
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.5500
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=873,875
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.5000
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=887,889
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.6950
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=906,908
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.1830
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=929,931
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-1.0310
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=950,952
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.7140
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=964,966
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-0.9260
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=983,985
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.6450
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1000,1002
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=-2.0780
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1022,1024
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=0.1580
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1037,1039
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.5560
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1048,1050
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.0670
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1098,1100
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=2.2970
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=1117,1119
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for ef STATS)
=1.8100 ... RDC
# Metainference on chemical shifts cs_ca:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cs\.ca
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expca
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.554
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS cs_co:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cs\.co
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expco
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.554
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS cs_ha:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cs\.ha
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expha
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.554
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS cs_hn:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cs\.hn
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.exphn
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.554
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS cs_nh:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cs\.nh
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cs\.expnh
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.554
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS
# Metainference on RDCs rdc_nh:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(nh\.rdc
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(nh\.exp
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=2.088
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS rdc_caha:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(caha\.rdc
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(caha\.exp
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.5
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=4.412
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS rdc_cn:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cn\.rdc
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cn\.exp
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.266
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS rdc_chn:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(chn\.rdc
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(chn\.exp
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.543
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS rdc_cac:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cac\.rdc
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cac\.exp
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.398
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS rdc_cacb:
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
ARG
the input for this action is the scalar output from one or more other actions
=(cacb\.rdc
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(cacb\.exp
SIGMA0
initial value of the uncertainty parameter
=1.0
SIGMA_MIN
minimum value of the uncertainty parameter
=0.00001
SIGMA_MAX
maximum value of the uncertainty parameter
=10.0
DSIGMA
maximum MC move of the uncertainty parameter
=0.1
NOISETYPE
functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=GAUSS
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=0.262
WRITE_STRIDE
write the status to a file every N steps, this can be used for restart/continuation
=2500
STATUS_FILE
write a file with all the data useful for restart/continuation of Metainference
=MISTATUS
# printout
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=rdc_nh.*,rdc_caha.*,rdc_cn.*,rdc_chn.*,rdc_cac.*,rdc_cacb
STRIDE
the frequency with which the quantities of interest should be output
=2500
FILE
the name of the file on which to output these quantities
=COLVAR_MI_RDC
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=cs_ca.*,cs_co.*,cs_ha.*,cs_hn.*,cs_nh
STRIDE
the frequency with which the quantities of interest should be output
=2500
FILE
the name of the file on which to output these quantities
=COLVAR_MI_CS