**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

MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=template.pdba file in pdb format containing a reference structurewhole:GROUPDefine 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 detailsATOMS=1-3209the numerical indexes for the set of atoms in the groupWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=the atoms that make up a molecule that you wish to alignwholeRDC...Calculates the (Residual) Dipolar Coupling between two atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesLABEL=a label for the action so that its output can be referenced in the input to other actionsnhGYROM=-72.5388Add the product of the gyromagnetic constants for the bondSCALE=0.00092Add the scaling factor to take into account concentration and other effectsATOMS1=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-13the H atom in residue 13. Click here for more information.COUPLING1=11.1Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-19the H atom in residue 19. Click here for more information.COUPLING2=8.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-22the H atom in residue 22. Click here for more information.COUPLING3=12.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-24the H atom in residue 24. Click here for more information.COUPLING4=7.5Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-25the H atom in residue 25. Click here for more information.COUPLING5=-5.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-49the H atom in residue 49. Click here for more information.COUPLING6=-4.1Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-51the H atom in residue 51. Click here for more information.COUPLING7=14.2Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-53the H atom in residue 53. Click here for more information.COUPLING8=-12.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-54the H atom in residue 54. Click here for more information.COUPLING9=-11.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-57the H atom in residue 57. Click here for more information.COUPLING10=-9.9Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-62the H atom in residue 62. Click here for more information.COUPLING11=24.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-63the H atom in residue 63. Click here for more information.COUPLING12=15.2Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-65the H atom in residue 65. Click here for more information.COUPLING13=10.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-66the H atom in residue 66. Click here for more information.COUPLING14=7.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-68the H atom in residue 68. Click here for more information.COUPLING15=7.5Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-70the H atom in residue 70. Click here for more information.COUPLING16=11Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-75the H atom in residue 75. Click here for more information.COUPLING17=5.5Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-77the H atom in residue 77. Click here for more information.COUPLING18=3.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-82the H atom in residue 82. Click here for more information.COUPLING19=3.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-83the H atom in residue 83. Click here for more information.COUPLING20=-14.9Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-84the H atom in residue 84. Click here for more information.COUPLING21=11.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-85the H atom in residue 85. Click here for more information.COUPLING22=3.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-116the H atom in residue 116. Click here for more information.COUPLING23=5.9Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-124the H atom in residue 124. Click here for more information.COUPLING24=-11.3Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-125the H atom in residue 125. Click here for more information.COUPLING25=-2.7Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-126the H atom in residue 126. Click here for more information.COUPLING26=-2.9Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-127the H atom in residue 127. Click here for more information.COUPLING27=-15.7Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-128the H atom in residue 128. Click here for more information.COUPLING28=2.1Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-129the H atom in residue 129. Click here for more information.COUPLING29=5.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-131the H atom in residue 131. Click here for more information.COUPLING30=3.5Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-134the H atom in residue 134. Click here for more information.COUPLING31=6.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-143the H atom in residue 143. Click here for more information.COUPLING32=-19.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-144the H atom in residue 144. Click here for more information.COUPLING33=-3.7Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-145the H atom in residue 145. Click here for more information.COUPLING34=-0.7Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-146the H atom in residue 146. Click here for more information.COUPLING35=6.1Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-149the H atom in residue 149. Click here for more information.COUPLING36=8.2Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-151the H atom in residue 151. Click here for more information.COUPLING37=11.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-153the H atom in residue 153. Click here for more information.COUPLING38=-11.5Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-159the H atom in residue 159. Click here for more information.COUPLING39=3.9Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-160the H atom in residue 160. Click here for more information.COUPLING40=5.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-172the H atom in residue 172. Click here for more information.COUPLING41=0.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-173the H atom in residue 173. Click here for more information.COUPLING42=-0.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-178the H atom in residue 178. Click here for more information.COUPLING43=2.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-180the H atom in residue 180. Click here for more information.COUPLING44=-2.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-183the H atom in residue 183. Click here for more information.COUPLING45=2.3Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-184the H atom in residue 184. Click here for more information.COUPLING46=8.3Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-187the H atom in residue 187. Click here for more information.COUPLING47=-3.7Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-189the H atom in residue 189. Click here for more information.COUPLING48=13Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-190the H atom in residue 190. Click here for more information.COUPLING49=6.2Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-191the H atom in residue 191. Click here for more information.COUPLING50=9.2Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-194the H atom in residue 194. Click here for more information.COUPLING51=0Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-196the H atom in residue 196. Click here for more information.COUPLING52=5.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-197the H atom in residue 197. Click here for more information.COUPLING53=0Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-198the H atom in residue 198. Click here for more information.COUPLING54=-2.0Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-199the H atom in residue 199. Click here for more information.COUPLING55=8.1Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-200the H atom in residue 200. Click here for more information.COUPLING56=-18.6Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-201the H atom in residue 201. Click here for more information.COUPLING57=-1.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-205the H atom in residue 205. Click here for more information.COUPLING58=13.4Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-206the H atom in residue 206. Click here for more information.COUPLING59=0.9Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-207the H atom in residue 207. Click here for more information.COUPLING60=-0.3Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-208the H atom in residue 208. Click here for more information.COUPLING61=-0.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-209the H atom in residue 209. Click here for more information.COUPLING62=1.8Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-211the H atom in residue 211. Click here for more information.COUPLING63=1.5Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-212the H atom in residue 212. Click here for more information.COUPLING64=-3.3Add an experimental value for each coupling (needed by SVD and useful for ef STATS)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-213the H atom in residue 213. Click here for more information.COUPLING65=2 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for ef STATS)rdce:ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=(nh\.rdc #,metad.bias REWEIGHTthe input for this action is the scalar output from one or more other actionsstrdc:STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More detailsARG=the input for this action is the scalar output from one or more other actionsrdcePARARG=(nh\.expthe input for this action is the scalar output from one or more other actions without derivativestheta:RESTRAINTAdds harmonic and/or linear restraints on one or more variables. More detailsARG=the arguments on which the bias is actingstrdc.corrAT=1the position of the restraintKAPPA=0specifies that the restraint is harmonic and what the values of the force constants on each of the variables areSLOPE=-1000specifies that the restraint is linear and what the values of the force constants on each of the variables arePrint quantities to a file. More detailsFILE=STATSthe name of the file on which to output these quantitiesARG=the input for this action is the scalar output from one or more other actionsstrdcSTRIDE=10the frequency with which the quantities of interest should be outputENDPLUMEDTerminate plumed input. More details