Project ID: plumID:19.010
Source: wt/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
 |
 |
MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=template.pdb whole: 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 details ATOMSthe numerical indexes for the set of atoms in the group=1-3223 WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=whole RDCCalculates the (Residual) Dipolar Coupling between two atoms. This action has hidden defaults. More details ... NOPBC ignore the periodic boundary conditions when calculating distances LABELa 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=0.002 ATOMS1the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-10the N atom in residue 10. Click here for more information. ,@H-10the H atom in residue 10. Click here for more information. COUPLING1Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.4 ATOMS2the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-17the N atom in residue 17. Click here for more information. ,@H-17the H atom in residue 17. Click here for more information. COUPLING2Add an experimental value for each coupling (needed by SVD and useful for STATS)=-1.6 ATOMS3the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-18the N atom in residue 18. Click here for more information. ,@H-18the H atom in residue 18. Click here for more information. COUPLING3Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.4 ATOMS4the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-19the N atom in residue 19. Click here for more information. ,@H-19the H atom in residue 19. Click here for more information. COUPLING4Add an experimental value for each coupling (needed by SVD and useful for STATS)=12.8 ATOMS5the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-22the N atom in residue 22. Click here for more information. ,@H-22the H atom in residue 22. Click here for more information. COUPLING5Add an experimental value for each coupling (needed by SVD and useful for STATS)=14.0 ATOMS6the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-26the N atom in residue 26. Click here for more information. ,@H-26the H atom in residue 26. Click here for more information. COUPLING6Add an experimental value for each coupling (needed by SVD and useful for STATS)=-11.2 ATOMS7the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-27the N atom in residue 27. Click here for more information. ,@H-27the H atom in residue 27. Click here for more information. COUPLING7Add an experimental value for each coupling (needed by SVD and useful for STATS)=-17.4 ATOMS8the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-28the N atom in residue 28. Click here for more information. ,@H-28the H atom in residue 28. Click here for more information. COUPLING8Add an experimental value for each coupling (needed by SVD and useful for STATS)=-10.6 ATOMS9the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-32the N atom in residue 32. Click here for more information. ,@H-32the H atom in residue 32. Click here for more information. COUPLING9Add an experimental value for each coupling (needed by SVD and useful for STATS)=-19.5 ATOMS10the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-52the N atom in residue 52. Click here for more information. ,@H-52the H atom in residue 52. Click here for more information. COUPLING10Add an experimental value for each coupling (needed by SVD and useful for STATS)=20.5 ATOMS11the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-54the N atom in residue 54. Click here for more information. ,@H-54the H atom in residue 54. Click here for more information. COUPLING11Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.1 ATOMS12the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-58the N atom in residue 58. Click here for more information. ,@H-58the H atom in residue 58. Click here for more information. COUPLING12Add an experimental value for each coupling (needed by SVD and useful for STATS)=15.5 ATOMS13the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-61the N atom in residue 61. Click here for more information. ,@H-61the H atom in residue 61. Click here for more information. COUPLING13Add an experimental value for each coupling (needed by SVD and useful for STATS)=-20.0 ATOMS14the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-62the N atom in residue 62. Click here for more information. ,@H-62the H atom in residue 62. Click here for more information. COUPLING14Add an experimental value for each coupling (needed by SVD and useful for STATS)=5.8 ATOMS15the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-64the N atom in residue 64. Click here for more information. ,@H-64the H atom in residue 64. Click here for more information. COUPLING15Add an experimental value for each coupling (needed by SVD and useful for STATS)=17.2 ATOMS16the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-65the N atom in residue 65. Click here for more information. ,@H-65the H atom in residue 65. Click here for more information. COUPLING16Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.6 ATOMS17the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-66the N atom in residue 66. Click here for more information. ,@H-66the H atom in residue 66. Click here for more information. COUPLING17Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.4 ATOMS18the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-68the N atom in residue 68. Click here for more information. ,@H-68the H atom in residue 68. Click here for more information. COUPLING18Add an experimental value for each coupling (needed by SVD and useful for STATS)=11.4 ATOMS19the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-69the N atom in residue 69. Click here for more information. ,@H-69the H atom in residue 69. Click here for more information. COUPLING19Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.2 ATOMS20the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-70the N atom in residue 70. Click here for more information. ,@H-70the H atom in residue 70. Click here for more information. COUPLING20Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.3 ATOMS21the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-74the N atom in residue 74. Click here for more information. ,@H-74the H atom in residue 74. Click here for more information. COUPLING21Add an experimental value for each coupling (needed by SVD and useful for STATS)=26.7 ATOMS22the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-80the N atom in residue 80. Click here for more information. ,@H-80the H atom in residue 80. Click here for more information. COUPLING22Add an experimental value for each coupling (needed by SVD and useful for STATS)=-19.2 ATOMS23the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-83the N atom in residue 83. Click here for more information. ,@H-83the H atom in residue 83. Click here for more information. COUPLING23Add an experimental value for each coupling (needed by SVD and useful for STATS)=-15.0 ATOMS24the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-84the N atom in residue 84. Click here for more information. ,@H-84the H atom in residue 84. Click here for more information. COUPLING24Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.7 ATOMS25the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-85the N atom in residue 85. Click here for more information. ,@H-85the H atom in residue 85. Click here for more information. COUPLING25Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.7 ATOMS26the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-87the N atom in residue 87. Click here for more information. ,@H-87the H atom in residue 87. Click here for more information. COUPLING26Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.3 ATOMS27the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-104the N atom in residue 104. Click here for more information. ,@H-104the H atom in residue 104. Click here for more information. COUPLING27Add an experimental value for each coupling (needed by SVD and useful for STATS)=13.9 ATOMS28the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-116the N atom in residue 116. Click here for more information. ,@H-116the H atom in residue 116. Click here for more information. COUPLING28Add an experimental value for each coupling (needed by SVD and useful for STATS)=10.0 ATOMS29the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-124the N atom in residue 124. Click here for more information. ,@H-124the H atom in residue 124. Click here for more information. COUPLING29Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.9 ATOMS30the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-125the N atom in residue 125. Click here for more information. ,@H-125the H atom in residue 125. Click here for more information. COUPLING30Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.5 ATOMS31the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-126the N atom in residue 126. Click here for more information. ,@H-126the H atom in residue 126. Click here for more information. COUPLING31Add an experimental value for each coupling (needed by SVD and useful for STATS)=-6.5 ATOMS32the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-127the N atom in residue 127. Click here for more information. ,@H-127the H atom in residue 127. Click here for more information. COUPLING32Add an experimental value for each coupling (needed by SVD and useful for STATS)=-13.4 ATOMS33the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-128the N atom in residue 128. Click here for more information. ,@H-128the H atom in residue 128. Click here for more information. COUPLING33Add an experimental value for each coupling (needed by SVD and useful for STATS)=7.4 ATOMS34the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-129the N atom in residue 129. Click here for more information. ,@H-129the H atom in residue 129. Click here for more information. COUPLING34Add an experimental value for each coupling (needed by SVD and useful for STATS)=-2.1 ATOMS35the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-131the N atom in residue 131. Click here for more information. ,@H-131the H atom in residue 131. Click here for more information. COUPLING35Add an experimental value for each coupling (needed by SVD and useful for STATS)=-3.7 ATOMS36the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-133the N atom in residue 133. Click here for more information. ,@H-133the H atom in residue 133. Click here for more information. COUPLING36Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.9 ATOMS37the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-134the N atom in residue 134. Click here for more information. ,@H-134the H atom in residue 134. Click here for more information. COUPLING37Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.3 ATOMS38the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-143the N atom in residue 143. Click here for more information. ,@H-143the H atom in residue 143. Click here for more information. COUPLING38Add an experimental value for each coupling (needed by SVD and useful for STATS)=-12.2 ATOMS39the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-144the N atom in residue 144. Click here for more information. ,@H-144the H atom in residue 144. Click here for more information. COUPLING39Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.3 ATOMS40the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-146the N atom in residue 146. Click here for more information. ,@H-146the H atom in residue 146. Click here for more information. COUPLING40Add an experimental value for each coupling (needed by SVD and useful for STATS)=11.5 ATOMS41the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-151the N atom in residue 151. Click here for more information. ,@H-151the H atom in residue 151. Click here for more information. COUPLING41Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.2 ATOMS42the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-153the N atom in residue 153. Click here for more information. ,@H-153the H atom in residue 153. Click here for more information. COUPLING42Add an experimental value for each coupling (needed by SVD and useful for STATS)=-8.0 ATOMS43the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-159the N atom in residue 159. Click here for more information. ,@H-159the H atom in residue 159. Click here for more information. COUPLING43Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.9 ATOMS44the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-160the N atom in residue 160. Click here for more information. ,@H-160the H atom in residue 160. Click here for more information. COUPLING44Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.5 ATOMS45the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-178the N atom in residue 178. Click here for more information. ,@H-178the H atom in residue 178. Click here for more information. COUPLING45Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.7 ATOMS46the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-179the N atom in residue 179. Click here for more information. ,@H-179the H atom in residue 179. Click here for more information. COUPLING46Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.1 ATOMS47the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-184the N atom in residue 184. Click here for more information. ,@H-184the H atom in residue 184. Click here for more information. COUPLING47Add an experimental value for each coupling (needed by SVD and useful for STATS)=8.1 ATOMS48the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-187the N atom in residue 187. Click here for more information. ,@H-187the H atom in residue 187. Click here for more information. COUPLING48Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.1 ATOMS49the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-188the N atom in residue 188. Click here for more information. ,@H-188the H atom in residue 188. Click here for more information. COUPLING49Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.6 ATOMS50the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-189the N atom in residue 189. Click here for more information. ,@H-189the H atom in residue 189. Click here for more information. COUPLING50Add an experimental value for each coupling (needed by SVD and useful for STATS)=11.4 ATOMS51the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-190the N atom in residue 190. Click here for more information. ,@H-190the H atom in residue 190. Click here for more information. COUPLING51Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.7 ATOMS52the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-191the N atom in residue 191. Click here for more information. ,@H-191the H atom in residue 191. Click here for more information. COUPLING52Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.9 ATOMS53the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-194the N atom in residue 194. Click here for more information. ,@H-194the H atom in residue 194. Click here for more information. COUPLING53Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.7 ATOMS54the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-197the N atom in residue 197. Click here for more information. ,@H-197the H atom in residue 197. Click here for more information. COUPLING54Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.4 ATOMS55the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-199the N atom in residue 199. Click here for more information. ,@H-199the H atom in residue 199. Click here for more information. COUPLING55Add an experimental value for each coupling (needed by SVD and useful for STATS)=15.4 ATOMS56the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-200the N atom in residue 200. Click here for more information. ,@H-200the H atom in residue 200. Click here for more information. COUPLING56Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.8 ATOMS57the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-201the N atom in residue 201. Click here for more information. ,@H-201the H atom in residue 201. Click here for more information. COUPLING57Add an experimental value for each coupling (needed by SVD and useful for STATS)=0.7 ATOMS58the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-205the N atom in residue 205. Click here for more information. ,@H-205the H atom in residue 205. Click here for more information. COUPLING58Add an experimental value for each coupling (needed by SVD and useful for STATS)=6.0 ATOMS59the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-206the N atom in residue 206. Click here for more information. ,@H-206the H atom in residue 206. Click here for more information. COUPLING59Add an experimental value for each coupling (needed by SVD and useful for STATS)=3.1 ATOMS60the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-207the N atom in residue 207. Click here for more information. ,@H-207the H atom in residue 207. Click here for more information. COUPLING60Add an experimental value for each coupling (needed by SVD and useful for STATS)=1.3 ATOMS61the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-208the N atom in residue 208. Click here for more information. ,@H-208the H atom in residue 208. Click here for more information. COUPLING61Add an experimental value for each coupling (needed by SVD and useful for STATS)=2.5 ATOMS62the couple of atoms involved in each of the bonds for which you wish to calculate the RDC=@N-209the N atom in residue 209. Click here for more information. ,@H-209the H atom in residue 209. Click here for more information. COUPLING62Add an experimental value for each coupling (needed by SVD and useful for STATS)=-0.8 ... RDC
rdce: ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More details ARGthe labels of the values from which the function is calculated=(nh\.rdc-.*) #,metad.bias REWEIGHT strdc: STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More details ARGthe labels of the values from which the function is calculated=rdce.* PARARGthe input for this action is the scalar output from one or more other actions without derivatives=(nh\.exp-.*) theta: RESTRAINTAdds harmonic and/or linear restraints on one or more variables. More details ARGthe values the harmonic restraint acts upon=strdc.corr ATthe 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 PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=STATS ARGthe 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 ENDPLUMEDTerminate plumed input. More details