Project ID: plumID:19.010
Source: r108a/plumed-orient.dat
Originally used with PLUMED version: 2.4
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 onv2.10
tested onmaster
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
=template.pdb
whole: 
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
=1-3209

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
=whole

RDC
Calculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details
 ...

NOPBC
 ignore the periodic boundary conditions when calculating distances


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
=0.00092 

ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-13
the N atom in residue 13. Click here for more information. 
,
@H-13
the H atom in residue 13. Click here for more information. 
 
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=11.1

ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-19
the N atom in residue 19. Click here for more information. 
,
@H-19
the H atom in residue 19. Click here for more information. 
 
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=8.4

ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-22
the N atom in residue 22. Click here for more information. 
,
@H-22
the H atom in residue 22. Click here for more information. 
 
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=12.6

ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-24
the N atom in residue 24. Click here for more information. 
,
@H-24
the H atom in residue 24. Click here for more information. 
 
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=7.5

ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-25
the N atom in residue 25. Click here for more information. 
,
@H-25
the H atom in residue 25. Click here for more information. 
 
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-5.8

ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-49
the N atom in residue 49. Click here for more information. 
,
@H-49
the H atom in residue 49. Click here for more information. 
 
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-4.1

ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-51
the N atom in residue 51. Click here for more information. 
,
@H-51
the H atom in residue 51. Click here for more information. 
 
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=14.2

ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-53
the N atom in residue 53. Click here for more information. 
,
@H-53
the H atom in residue 53. Click here for more information. 
 
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-12.8

ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-54
the N atom in residue 54. Click here for more information. 
,
@H-54
the H atom in residue 54. Click here for more information. 
 
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-11.6

ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-57
the N atom in residue 57. Click here for more information. 
,
@H-57
the H atom in residue 57. Click here for more information. 
 
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-9.9

ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-62
the N atom in residue 62. Click here for more information. 
,
@H-62
the H atom in residue 62. Click here for more information. 
 
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=24.4

ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-63
the N atom in residue 63. Click here for more information. 
,
@H-63
the H atom in residue 63. Click here for more information. 
 
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=15.2

ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-65
the N atom in residue 65. Click here for more information. 
,
@H-65
the H atom in residue 65. Click here for more information. 
 
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=10.4

ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-66
the N atom in residue 66. Click here for more information. 
,
@H-66
the H atom in residue 66. Click here for more information. 
 
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=7.4

ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-68
the N atom in residue 68. Click here for more information. 
,
@H-68
the H atom in residue 68. Click here for more information. 
 
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=7.5

ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-70
the N atom in residue 70. Click here for more information. 
,
@H-70
the H atom in residue 70. Click here for more information. 
 
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=11

ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-75
the N atom in residue 75. Click here for more information. 
,
@H-75
the H atom in residue 75. Click here for more information. 
 
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=5.5

ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-77
the N atom in residue 77. Click here for more information. 
,
@H-77
the H atom in residue 77. Click here for more information. 
 
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=3.8

ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-82
the N atom in residue 82. Click here for more information. 
,
@H-82
the H atom in residue 82. Click here for more information. 
 
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=3.8

ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-83
the N atom in residue 83. Click here for more information. 
,
@H-83
the H atom in residue 83. Click here for more information. 
 
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-14.9

ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-84
the N atom in residue 84. Click here for more information. 
,
@H-84
the H atom in residue 84. Click here for more information. 
 
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=11.6

ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-85
the N atom in residue 85. Click here for more information. 
,
@H-85
the H atom in residue 85. Click here for more information. 
 
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=3.8

ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-116
the N atom in residue 116. Click here for more information. 
,
@H-116
the H atom in residue 116. Click here for more information. 
 
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=5.9

ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-124
the N atom in residue 124. Click here for more information. 
,
@H-124
the H atom in residue 124. Click here for more information. 
 
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-11.3

ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-125
the N atom in residue 125. Click here for more information. 
,
@H-125
the H atom in residue 125. Click here for more information. 
 
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-2.7

ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-126
the N atom in residue 126. Click here for more information. 
,
@H-126
the H atom in residue 126. Click here for more information. 
 
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-2.9

ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-127
the N atom in residue 127. Click here for more information. 
,
@H-127
the H atom in residue 127. Click here for more information. 
 
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-15.7

ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-128
the N atom in residue 128. Click here for more information. 
,
@H-128
the H atom in residue 128. Click here for more information. 
 
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=2.1

ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-129
the N atom in residue 129. Click here for more information. 
,
@H-129
the H atom in residue 129. Click here for more information. 
 
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=5.6

ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-131
the N atom in residue 131. Click here for more information. 
,
@H-131
the H atom in residue 131. Click here for more information. 
 
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=3.5

ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-134
the N atom in residue 134. Click here for more information. 
,
@H-134
the H atom in residue 134. Click here for more information. 
 
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=6.6

ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-143
the N atom in residue 143. Click here for more information. 
,
@H-143
the H atom in residue 143. Click here for more information. 
 
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-19.4

ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-144
the N atom in residue 144. Click here for more information. 
,
@H-144
the H atom in residue 144. Click here for more information. 
 
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-3.7

ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-145
the N atom in residue 145. Click here for more information. 
,
@H-145
the H atom in residue 145. Click here for more information. 
 
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-0.7

ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-146
the N atom in residue 146. Click here for more information. 
,
@H-146
the H atom in residue 146. Click here for more information. 
 
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=6.1

ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-149
the N atom in residue 149. Click here for more information. 
,
@H-149
the H atom in residue 149. Click here for more information. 
 
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=8.2

ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-151
the N atom in residue 151. Click here for more information. 
,
@H-151
the H atom in residue 151. Click here for more information. 
 
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=11.6

ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-153
the N atom in residue 153. Click here for more information. 
,
@H-153
the H atom in residue 153. Click here for more information. 
 
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-11.5

ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-159
the N atom in residue 159. Click here for more information. 
,
@H-159
the H atom in residue 159. Click here for more information. 
 
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=3.9

ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-160
the N atom in residue 160. Click here for more information. 
,
@H-160
the H atom in residue 160. Click here for more information. 
 
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=5.4

ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-172
the N atom in residue 172. Click here for more information. 
,
@H-172
the H atom in residue 172. Click here for more information. 
 
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=0.4

ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-173
the N atom in residue 173. Click here for more information. 
,
@H-173
the H atom in residue 173. Click here for more information. 
 
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-0.6

ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-178
the N atom in residue 178. Click here for more information. 
,
@H-178
the H atom in residue 178. Click here for more information. 
 
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=2.4

ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-180
the N atom in residue 180. Click here for more information. 
,
@H-180
the H atom in residue 180. Click here for more information. 
 
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-2.6

ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-183
the N atom in residue 183. Click here for more information. 
,
@H-183
the H atom in residue 183. Click here for more information. 
 
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=2.3

ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-184
the N atom in residue 184. Click here for more information. 
,
@H-184
the H atom in residue 184. Click here for more information. 
 
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=8.3

ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-187
the N atom in residue 187. Click here for more information. 
,
@H-187
the H atom in residue 187. Click here for more information. 
 
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-3.7

ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-189
the N atom in residue 189. Click here for more information. 
,
@H-189
the H atom in residue 189. Click here for more information. 
 
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=13

ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-190
the N atom in residue 190. Click here for more information. 
,
@H-190
the H atom in residue 190. Click here for more information. 
 
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=6.2

ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-191
the N atom in residue 191. Click here for more information. 
,
@H-191
the H atom in residue 191. Click here for more information. 
 
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=9.2

ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-194
the N atom in residue 194. Click here for more information. 
,
@H-194
the H atom in residue 194. Click here for more information. 
 
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=0

ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-196
the N atom in residue 196. Click here for more information. 
,
@H-196
the H atom in residue 196. Click here for more information. 
 
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=5.4

ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-197
the N atom in residue 197. Click here for more information. 
,
@H-197
the H atom in residue 197. Click here for more information. 
 
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=0

ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-198
the N atom in residue 198. Click here for more information. 
,
@H-198
the H atom in residue 198. Click here for more information. 
 
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-2.0

ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-199
the N atom in residue 199. Click here for more information. 
,
@H-199
the H atom in residue 199. Click here for more information. 
 
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=8.1

ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-200
the N atom in residue 200. Click here for more information. 
,
@H-200
the H atom in residue 200. Click here for more information. 
 
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-18.6

ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-201
the N atom in residue 201. Click here for more information. 
,
@H-201
the H atom in residue 201. Click here for more information. 
 
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-1.8

ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-205
the N atom in residue 205. Click here for more information. 
,
@H-205
the H atom in residue 205. Click here for more information. 
 
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=13.4

ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-206
the N atom in residue 206. Click here for more information. 
,
@H-206
the H atom in residue 206. Click here for more information. 
 
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=0.9

ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-207
the N atom in residue 207. Click here for more information. 
,
@H-207
the H atom in residue 207. Click here for more information. 
 
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-0.3

ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-208
the N atom in residue 208. Click here for more information. 
,
@H-208
the H atom in residue 208. Click here for more information. 
 
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-0.8

ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-209
the N atom in residue 209. Click here for more information. 
,
@H-209
the H atom in residue 209. Click here for more information. 
 
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=1.8

ATOMS63
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-211
the N atom in residue 211. Click here for more information. 
,
@H-211
the H atom in residue 211. Click here for more information. 
 
COUPLING63
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=1.5

ATOMS64
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-212
the N atom in residue 212. Click here for more information. 
,
@H-212
the H atom in residue 212. Click here for more information. 
 
COUPLING64
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=-3.3

ATOMS65
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-213
the N atom in residue 213. Click here for more information. 
,
@H-213
the H atom in residue 213. Click here for more information. 
 
COUPLING65
Add an experimental value for each coupling (needed by SVD and useful for STATS)
=2
... RDC

rdce: 
ENSEMBLE
Calculates the replica averaging of a collective variable over multiple replicas. More details
 
ARG
the labels of the values from which the function is calculated
=(nh\.rdc #,metad.bias REWEIGHT
strdc: 
STATS
Calculates statistical properties of a set of collective variables with respect to a set of reference values. More details
 
ARG
the labels of the values from which the function is calculated
=rdce 
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(nh\.exp

theta: 
RESTRAINT
Adds harmonic and/or linear restraints on one or more variables. More details
 
ARG
the values the harmonic restraint acts upon
=strdc.corr 
AT
the position of the restraint
=1 
KAPPA
 specifies that the restraint is harmonic and what the values of the force constants on each of the variables are
=0 
SLOPE
 specifies that the restraint is linear and what the values of the force constants on each of the variables are
=-1000

PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=STATS 
ARG
the labels of the values that you would like to print to the file
=strdc 
STRIDE
 the frequency with which the quantities of interest should be output
=10

ENDPLUMED
Terminate plumed input. More details