Project ID: plumID:19.010
Source: wt/plumed-mm.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
#SETTINGS NREPLICAS=2
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

#COLLECTIVE VARIABLES
ALPHABETACalculate the alpha beta CV This action is a shortcut. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=linkab
REFERENCEthe reference values for each of the torsional angles=0.00
ATOMS1the atoms involved for each of the torsions you wish to calculate=@psi-107the four atoms that are required to calculate the psi dihedral for residue 107. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@psi-108the four atoms that are required to calculate the psi dihedral for residue 108. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@psi-109the four atoms that are required to calculate the psi dihedral for residue 109. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@psi-110the four atoms that are required to calculate the psi dihedral for residue 110. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@psi-111the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@psi-112the four atoms that are required to calculate the psi dihedral for residue 112. Click here for more information. 
... ALPHABETA

DIHCORMeasures the degree of similarity between dihedral angles. This action is a shortcut. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=linkdih ATOMS1the set of 8 atoms that are being used each of the dihedral correlation values=@psi-106the four atoms that are required to calculate the psi dihedral for residue 106. Click here for more information. ,@psi-107the four atoms that are required to calculate the psi dihedral for residue 107. Click here for more information. ATOMS2the set of 8 atoms that are being used each of the dihedral correlation values=@psi-107the four atoms that are required to calculate the psi dihedral for residue 107. Click here for more information. ,@psi-108the four atoms that are required to calculate the psi dihedral for residue 108. Click here for more information. ATOMS3the set of 8 atoms that are being used each of the dihedral correlation values=@psi-108the four atoms that are required to calculate the psi dihedral for residue 108. Click here for more information. ,@psi-109the four atoms that are required to calculate the psi dihedral for residue 109. Click here for more information. ATOMS4the set of 8 atoms that are being used each of the dihedral correlation values=@psi-109the four atoms that are required to calculate the psi dihedral for residue 109. Click here for more information. ,@psi-110the four atoms that are required to calculate the psi dihedral for residue 110. Click here for more information. ATOMS5the set of 8 atoms that are being used each of the dihedral correlation values=@psi-110the four atoms that are required to calculate the psi dihedral for residue 110. Click here for more information. ,@psi-111the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information. ATOMS6the set of 8 atoms that are being used each of the dihedral correlation values=@psi-111the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information. ,@psi-112the four atoms that are required to calculate the psi dihedral for residue 112. Click here for more information. ... DIHCOR
ca1: 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=@CA-1the CA atom in residue 1. Click here for more information. ,@CA-2the CA atom in residue 2. Click here for more information. ,@CA-3the CA atom in residue 3. Click here for more information. ,@CA-4the CA atom in residue 4. Click here for more information. ,@CA-5the CA atom in residue 5. Click here for more information. ,@CA-6the CA atom in residue 6. Click here for more information. ,@CA-7the CA atom in residue 7. Click here for more information. ,@CA-8the CA atom in residue 8. Click here for more information. ,@CA-9the CA atom in residue 9. Click here for more information. ,@CA-10the CA atom in residue 10. Click here for more information. ,@CA-11the CA atom in residue 11. Click here for more information. ,@CA-12the CA atom in residue 12. Click here for more information. ,@CA-13the CA atom in residue 13. Click here for more information. ,@CA-14the CA atom in residue 14. Click here for more information. ,@CA-15the CA atom in residue 15. Click here for more information. ,@CA-16the CA atom in residue 16. Click here for more information. ,@CA-17the CA atom in residue 17. Click here for more information. ,@CA-18the CA atom in residue 18. Click here for more information. ,@CA-19the CA atom in residue 19. Click here for more information. ,@CA-20the CA atom in residue 20. Click here for more information. ,@CA-21the CA atom in residue 21. Click here for more information. ,@CA-22the CA atom in residue 22. Click here for more information. ,@CA-23the CA atom in residue 23. Click here for more information. ,@CA-24the CA atom in residue 24. Click here for more information. ,@CA-25the CA atom in residue 25. Click here for more information. ,@CA-26the CA atom in residue 26. Click here for more information. ,@CA-27the CA atom in residue 27. Click here for more information. ,@CA-28the CA atom in residue 28. Click here for more information. ,@CA-29the CA atom in residue 29. Click here for more information. ,@CA-30the CA atom in residue 30. Click here for more information. ,@CA-31the CA atom in residue 31. Click here for more information. ,@CA-32the CA atom in residue 32. Click here for more information. ,@CA-33the CA atom in residue 33. Click here for more information. ,@CA-34the CA atom in residue 34. Click here for more information. ,@CA-35the CA atom in residue 35. Click here for more information. ,@CA-36the CA atom in residue 36. Click here for more information. ,@CA-37the CA atom in residue 37. Click here for more information. ,@CA-38the CA atom in residue 38. Click here for more information. ,@CA-39the CA atom in residue 39. Click here for more information. ,@CA-40the CA atom in residue 40. Click here for more information. ,@CA-41the CA atom in residue 41. Click here for more information. ,@CA-42the CA atom in residue 42. Click here for more information. ,@CA-43the CA atom in residue 43. Click here for more information. ,@CA-44the CA atom in residue 44. Click here for more information. ,@CA-45the CA atom in residue 45. Click here for more information. ,@CA-46the CA atom in residue 46. Click here for more information. ,@CA-47the CA atom in residue 47. Click here for more information. ,@CA-48the CA atom in residue 48. Click here for more information. ,@CA-49the CA atom in residue 49. Click here for more information. ,@CA-50the CA atom in residue 50. Click here for more information. ,@CA-51the CA atom in residue 51. Click here for more information. ,@CA-52the CA atom in residue 52. Click here for more information. ,@CA-53the CA atom in residue 53. Click here for more information. ,@CA-54the CA atom in residue 54. Click here for more information. ,@CA-55the CA atom in residue 55. Click here for more information. ,@CA-56the CA atom in residue 56. Click here for more information. ,@CA-57the CA atom in residue 57. Click here for more information. ,@CA-58the CA atom in residue 58. Click here for more information. ,@CA-59the CA atom in residue 59. Click here for more information. ,@CA-60the CA atom in residue 60. Click here for more information. ,@CA-61the CA atom in residue 61. Click here for more information. ,@CA-62the CA atom in residue 62. Click here for more information. ,@CA-63the CA atom in residue 63. Click here for more information. ,@CA-64the CA atom in residue 64. Click here for more information. ,@CA-65the CA atom in residue 65. Click here for more information. ,@CA-66the CA atom in residue 66. Click here for more information. ,@CA-67the CA atom in residue 67. Click here for more information. ,@CA-68the CA atom in residue 68. Click here for more information. ,@CA-69the CA atom in residue 69. Click here for more information. ,@CA-70the CA atom in residue 70. Click here for more information. ,@CA-71the CA atom in residue 71. Click here for more information. ,@CA-72the CA atom in residue 72. Click here for more information. ,@CA-73the CA atom in residue 73. Click here for more information. ,@CA-74the CA atom in residue 74. Click here for more information. ,@CA-75the CA atom in residue 75. Click here for more information. ,@CA-76the CA atom in residue 76. Click here for more information. ,@CA-77the CA atom in residue 77. Click here for more information. ,@CA-78the CA atom in residue 78. Click here for more information. ,@CA-79the CA atom in residue 79. Click here for more information. ,@CA-80the CA atom in residue 80. Click here for more information. ,@CA-81the CA atom in residue 81. Click here for more information. ,@CA-82the CA atom in residue 82. Click here for more information. ,@CA-83the CA atom in residue 83. Click here for more information. ,@CA-84the CA atom in residue 84. Click here for more information. ,@CA-85the CA atom in residue 85. Click here for more information. ,@CA-86the CA atom in residue 86. Click here for more information. ,@CA-87the CA atom in residue 87. Click here for more information. ,@CA-88the CA atom in residue 88. Click here for more information. ,@CA-89the CA atom in residue 89. Click here for more information. ,@CA-90the CA atom in residue 90. Click here for more information. ,@CA-91the CA atom in residue 91. Click here for more information. ,@CA-92the CA atom in residue 92. Click here for more information. ,@CA-93the CA atom in residue 93. Click here for more information. ,@CA-94the CA atom in residue 94. Click here for more information. ,@CA-95the CA atom in residue 95. Click here for more information. ,@CA-96the CA atom in residue 96. Click here for more information. ,@CA-97the CA atom in residue 97. Click here for more information. ,@CA-98the CA atom in residue 98. Click here for more information. ,@CA-99the CA atom in residue 99. Click here for more information. ,@CA-100the CA atom in residue 100. Click here for more information. ,@CA-101the CA atom in residue 101. Click here for more information. ,@CA-102the CA atom in residue 102. Click here for more information. ,@CA-103the CA atom in residue 103. Click here for more information. ,@CA-104the CA atom in residue 104. Click here for more information. ,@CA-105the CA atom in residue 105. Click here for more information. ca2: 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=@CA-114the CA atom in residue 114. Click here for more information. ,@CA-115the CA atom in residue 115. Click here for more information. ,@CA-116the CA atom in residue 116. Click here for more information. ,@CA-117the CA atom in residue 117. Click here for more information. ,@CA-118the CA atom in residue 118. Click here for more information. ,@CA-119the CA atom in residue 119. Click here for more information. ,@CA-120the CA atom in residue 120. Click here for more information. ,@CA-121the CA atom in residue 121. Click here for more information. ,@CA-122the CA atom in residue 122. Click here for more information. ,@CA-123the CA atom in residue 123. Click here for more information. ,@CA-124the CA atom in residue 124. Click here for more information. ,@CA-125the CA atom in residue 125. Click here for more information. ,@CA-126the CA atom in residue 126. Click here for more information. ,@CA-127the CA atom in residue 127. Click here for more information. ,@CA-128the CA atom in residue 128. Click here for more information. ,@CA-129the CA atom in residue 129. Click here for more information. ,@CA-130the CA atom in residue 130. Click here for more information. ,@CA-131the CA atom in residue 131. Click here for more information. ,@CA-132the CA atom in residue 132. Click here for more information. ,@CA-133the CA atom in residue 133. Click here for more information. ,@CA-134the CA atom in residue 134. Click here for more information. ,@CA-135the CA atom in residue 135. Click here for more information. ,@CA-136the CA atom in residue 136. Click here for more information. ,@CA-137the CA atom in residue 137. Click here for more information. ,@CA-138the CA atom in residue 138. Click here for more information. ,@CA-139the CA atom in residue 139. Click here for more information. ,@CA-140the CA atom in residue 140. Click here for more information. ,@CA-141the CA atom in residue 141. Click here for more information. ,@CA-142the CA atom in residue 142. Click here for more information. ,@CA-143the CA atom in residue 143. Click here for more information. ,@CA-144the CA atom in residue 144. Click here for more information. ,@CA-145the CA atom in residue 145. Click here for more information. ,@CA-146the CA atom in residue 146. Click here for more information. ,@CA-147the CA atom in residue 147. Click here for more information. ,@CA-148the CA atom in residue 148. Click here for more information. ,@CA-149the CA atom in residue 149. Click here for more information. ,@CA-150the CA atom in residue 150. Click here for more information. ,@CA-151the CA atom in residue 151. Click here for more information. ,@CA-152the CA atom in residue 152. Click here for more information. ,@CA-153the CA atom in residue 153. Click here for more information. ,@CA-154the CA atom in residue 154. Click here for more information. ,@CA-155the CA atom in residue 155. Click here for more information. ,@CA-156the CA atom in residue 156. Click here for more information. ,@CA-157the CA atom in residue 157. Click here for more information. ,@CA-158the CA atom in residue 158. Click here for more information. ,@CA-159the CA atom in residue 159. Click here for more information. ,@CA-160the CA atom in residue 160. Click here for more information. ,@CA-161the CA atom in residue 161. Click here for more information. ,@CA-162the CA atom in residue 162. Click here for more information. ,@CA-163the CA atom in residue 163. Click here for more information. ,@CA-164the CA atom in residue 164. Click here for more information. ,@CA-165the CA atom in residue 165. Click here for more information. ,@CA-166the CA atom in residue 166. Click here for more information. ,@CA-167the CA atom in residue 167. Click here for more information. ,@CA-168the CA atom in residue 168. Click here for more information. ,@CA-169the CA atom in residue 169. Click here for more information. ,@CA-170the CA atom in residue 170. Click here for more information. ,@CA-171the CA atom in residue 171. Click here for more information. ,@CA-172the CA atom in residue 172. Click here for more information. ,@CA-173the CA atom in residue 173. Click here for more information. ,@CA-174the CA atom in residue 174. Click here for more information. ,@CA-175the CA atom in residue 175. Click here for more information. ,@CA-176the CA atom in residue 176. Click here for more information. ,@CA-177the CA atom in residue 177. Click here for more information. ,@CA-178the CA atom in residue 178. Click here for more information. ,@CA-179the CA atom in residue 179. Click here for more information. ,@CA-180the CA atom in residue 180. Click here for more information. ,@CA-181the CA atom in residue 181. Click here for more information. ,@CA-182the CA atom in residue 182. Click here for more information. ,@CA-183the CA atom in residue 183. Click here for more information. ,@CA-184the CA atom in residue 184. Click here for more information. ,@CA-185the CA atom in residue 185. Click here for more information. ,@CA-186the CA atom in residue 186. Click here for more information. ,@CA-187the CA atom in residue 187. Click here for more information. ,@CA-188the CA atom in residue 188. Click here for more information. ,@CA-189the CA atom in residue 189. Click here for more information. ,@CA-190the CA atom in residue 190. Click here for more information. ,@CA-191the CA atom in residue 191. Click here for more information. ,@CA-192the CA atom in residue 192. Click here for more information. ,@CA-193the CA atom in residue 193. Click here for more information. ,@CA-194the CA atom in residue 194. Click here for more information. ,@CA-195the CA atom in residue 195. Click here for more information. ,@CA-196the CA atom in residue 196. Click here for more information. ,@CA-197the CA atom in residue 197. Click here for more information. ,@CA-198the CA atom in residue 198. Click here for more information. ,@CA-199the CA atom in residue 199. Click here for more information. ,@CA-200the CA atom in residue 200. Click here for more information. ,@CA-201the CA atom in residue 201. Click here for more information. ,@CA-202the CA atom in residue 202. Click here for more information. ,@CA-203the CA atom in residue 203. Click here for more information. ,@CA-204the CA atom in residue 204. Click here for more information. ,@CA-205the CA atom in residue 205. Click here for more information. ,@CA-206the CA atom in residue 206. Click here for more information. ,@CA-207the CA atom in residue 207. Click here for more information. ,@CA-208the CA atom in residue 208. Click here for more information. ,@CA-209the CA atom in residue 209. Click here for more information. ,@CA-210the CA atom in residue 210. Click here for more information. ,@CA-211the CA atom in residue 211. Click here for more information. ,@CA-212the CA atom in residue 212. Click here for more information. ,@CA-213the CA atom in residue 213. Click here for more information. d1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=ca1 NOPBC ignore the periodic boundary conditions when calculating distances d2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=ca2 NOPBC ignore the periodic boundary conditions when calculating distances
domd: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=d1,d2 NOPBC ignore the periodic boundary conditions when calculating distances
cd1a: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=85,312,454,985,1036,1301 NOPBC ignore the periodic boundary conditions when calculating distances cd1b: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=282,535,936,1100,1260,1496 NOPBC ignore the periodic boundary conditions when calculating distances
cd2a: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1701,1991,2127,2611,2942 NOPBC ignore the periodic boundary conditions when calculating distances cd2b: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1775,1928,2198,2664,2881 NOPBC ignore the periodic boundary conditions when calculating distances
tt: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=cd1a,cd1b,cd2a,cd2b NOPBC ignore the periodic boundary conditions when calculating distances
chd1: 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=11,12,238,239,337,338,340,341,583,584,585,627,628,673,674,676,677,754,755,756,927,928,930,931,1030,1031,1169,1170,1198,1199,1210,1211,1525,1526,1527,1560,1561,1600,1601,1602 chd2: 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=1647,1648,1826,1827,2108,2109,2110,2121,2122,2191,2192,2193,2237,2238,2239,2269,2270,2302,2303,2323,2324,2326,2327,2474,2475,2503,2504,2535,2536,2537,2548,2549,2745,2746,2747,2758,2759,2773,2774,2809,2810,2829,2830,2832,2833,2834,2936,2937,2999,3000,3001,3120,3121,3122,3187,3188,3190,3191 ele: DHENERGYCalculate Debye-Huckel interaction energy among GROUPA and GROUPB. This action has hidden defaults. More details GROUPAFirst list of atoms=chd1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=chd2 I Ionic strength (M)=0.1 NOPBC ignore the periodic boundary conditions when calculating distances
uwd: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=domd ATthe positions of the wall=4.5 KAPPAthe force constant for the wall=100 #METADYNAMICS PBMETADUsed to performed Parallel Bias metadynamics. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=metad ARGthe labels of the scalars on which the bias will act=linkab,linkdih,domd,tt,ele BIASFACTORuse well tempered metadynamics with this bias factor, one for all biases=20 HEIGHTthe height of the Gaussian hills, one for all biases=1. PACEthe frequency for hill addition, one for all biases=200 SIGMAthe widths of the Gaussian hills=0.1,0.1,0.05,0.1,0.1 FILEfiles in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found=HILLS.0,HILLS.1,HILLS.2,HILLS.3,HILLS.4 INTERVAL_MINone dimensional lower limits, outside the limits the system will not feel the biasing force=0,0,3.2,-20,-18 INTERVAL_MAXone dimensional upper limits, outside the limits the system will not feel the biasing force=6,6,4.5,20,2.0 GRID_MINthe lower bounds for the grid=0,0,1,-pi,-30 GRID_MAXthe upper bounds for the grid=6,6,6,pi,10 GRID_WFILESdump grid for the bias, default names are used if GRID_WSTRIDE is used without GRID_WFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4 #GRID_RFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4 GRID_WSTRIDEfrequency for dumping the grid=10000 WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR ... PBMETAD
#RDCs forward model 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
#metainference METAINFERENCECalculates the Metainference energy for a set of experimental data. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=mirdc SCALEDATA Set to TRUE if you want to sample a scaling factor common to all values and replicas SCALE0 initial value of the scaling factor=1.0 SCALE_MINminimum value of the scaling factor=0.6 SCALE_MAXmaximum value of the scaling factor=6 DSCALEmaximum MC move of the scaling factor=0.001 ARGthe labels of the scalars on which the bias will act=(nh\.rdc-.*),metad.bias PARARGreference values for the experimental data, these can be provided as arguments without derivatives=(nh\.exp-.*) REWEIGHT simple REWEIGHT using the latest ARG as energy SIGMA0 initial value of the uncertainty parameter=10.0 SIGMA_MIN minimum value of the uncertainty parameter=0.001 SIGMA_MAX maximum value of the uncertainty parameter=20.0 DSIGMAmaximum MC move of the uncertainty parameter=0.05 SIGMA_MEAN0starting value for the uncertainty in the mean estimate=3.0 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=MGAUSS OPTSIGMAMEAN Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly=SEM AVERAGINGStride for calculation of averaged weights and sigma_mean=200 WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=20000 ... METAINFERENCE
#on-the-fly analysis and general output 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 simple REWEIGHT using the latest ARG as energy 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-.*) PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=linkab,linkdih,domd,tt,ele,metad.bias FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=1000 PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=BYAES ARGthe labels of the values that you would like to print to the file=mirdc.* STRIDE the frequency with which the quantities of interest should be output=10000 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=10000 PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=RDC ARGthe labels of the values that you would like to print to the file=rdce.*,(nh\.exp-.*) STRIDE the frequency with which the quantities of interest should be output=10000 ENDPLUMEDTerminate plumed input. More details