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
#SETTINGS NREPLICAS=2MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=template.pdb whole:a file in pdb format containing a reference structureGROUPDefine 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=1-3223the 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=wholethe atoms that make up a molecule that you wish to align
#COLLECTIVE VARIABLESALPHABETA...Calculate the alpha beta CV More detailsLABEL=linkaba label for the action so that its output can be referenced in the input to other actionsREFERENCE=0.00the reference values for each of the torsional anglesATOMS1=the 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.ATOMS2=the 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.ATOMS3=the 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.ATOMS4=the 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.ATOMS5=the 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.ATOMS6=the atoms involved for each of the torsions you wish to calculate@psi-112... ALPHABETAthe four atoms that are required to calculate the psi dihedral for residue 112. Click here for more information.DIHCOR...Measures the degree of similarity between dihedral angles. More detailsLABEL=linkdiha label for the action so that its output can be referenced in the input to other actionsATOMS1=the set of 8 atoms that are being used each of the dihedral correlation values@psi-106,the 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.ATOMS2=the set of 8 atoms that are being used each of the dihedral correlation values@psi-107,the 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.ATOMS3=the set of 8 atoms that are being used each of the dihedral correlation values@psi-108,the 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.ATOMS4=the set of 8 atoms that are being used each of the dihedral correlation values@psi-109,the 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.ATOMS5=the set of 8 atoms that are being used each of the dihedral correlation values@psi-110,the 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.ATOMS6=the set of 8 atoms that are being used each of the dihedral correlation values@psi-111,the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information.@psi-112... DIHCORthe four atoms that are required to calculate the psi dihedral for residue 112. Click here for more information.
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 detailsATOMS=the numerical indexes for the set of atoms in the group@CA-1,the CA atom in residue 1. Click here for more information.@CA-2,the CA atom in residue 2. Click here for more information.@CA-3,the CA atom in residue 3. Click here for more information.@CA-4,the CA atom in residue 4. Click here for more information.@CA-5,the CA atom in residue 5. Click here for more information.@CA-6,the CA atom in residue 6. Click here for more information.@CA-7,the CA atom in residue 7. Click here for more information.@CA-8,the CA atom in residue 8. Click here for more information.@CA-9,the CA atom in residue 9. Click here for more information.@CA-10,the CA atom in residue 10. Click here for more information.@CA-11,the CA atom in residue 11. Click here for more information.@CA-12,the CA atom in residue 12. Click here for more information.@CA-13,the CA atom in residue 13. Click here for more information.@CA-14,the CA atom in residue 14. Click here for more information.@CA-15,the CA atom in residue 15. Click here for more information.@CA-16,the CA atom in residue 16. Click here for more information.@CA-17,the CA atom in residue 17. Click here for more information.@CA-18,the CA atom in residue 18. Click here for more information.@CA-19,the CA atom in residue 19. Click here for more information.@CA-20,the CA atom in residue 20. Click here for more information.@CA-21,the CA atom in residue 21. Click here for more information.@CA-22,the CA atom in residue 22. Click here for more information.@CA-23,the CA atom in residue 23. Click here for more information.@CA-24,the CA atom in residue 24. Click here for more information.@CA-25,the CA atom in residue 25. Click here for more information.@CA-26,the CA atom in residue 26. Click here for more information.@CA-27,the CA atom in residue 27. Click here for more information.@CA-28,the CA atom in residue 28. Click here for more information.@CA-29,the CA atom in residue 29. Click here for more information.@CA-30,the CA atom in residue 30. Click here for more information.@CA-31,the CA atom in residue 31. Click here for more information.@CA-32,the CA atom in residue 32. Click here for more information.@CA-33,the CA atom in residue 33. Click here for more information.@CA-34,the CA atom in residue 34. Click here for more information.@CA-35,the CA atom in residue 35. Click here for more information.@CA-36,the CA atom in residue 36. Click here for more information.@CA-37,the CA atom in residue 37. Click here for more information.@CA-38,the CA atom in residue 38. Click here for more information.@CA-39,the CA atom in residue 39. Click here for more information.@CA-40,the CA atom in residue 40. Click here for more information.@CA-41,the CA atom in residue 41. Click here for more information.@CA-42,the CA atom in residue 42. Click here for more information.@CA-43,the CA atom in residue 43. Click here for more information.@CA-44,the CA atom in residue 44. Click here for more information.@CA-45,the CA atom in residue 45. Click here for more information.@CA-46,the CA atom in residue 46. Click here for more information.@CA-47,the CA atom in residue 47. Click here for more information.@CA-48,the CA atom in residue 48. Click here for more information.@CA-49,the CA atom in residue 49. Click here for more information.@CA-50,the CA atom in residue 50. Click here for more information.@CA-51,the CA atom in residue 51. Click here for more information.@CA-52,the CA atom in residue 52. Click here for more information.@CA-53,the CA atom in residue 53. Click here for more information.@CA-54,the CA atom in residue 54. Click here for more information.@CA-55,the CA atom in residue 55. Click here for more information.@CA-56,the CA atom in residue 56. Click here for more information.@CA-57,the CA atom in residue 57. Click here for more information.@CA-58,the CA atom in residue 58. Click here for more information.@CA-59,the CA atom in residue 59. Click here for more information.@CA-60,the CA atom in residue 60. Click here for more information.@CA-61,the CA atom in residue 61. Click here for more information.@CA-62,the CA atom in residue 62. Click here for more information.@CA-63,the CA atom in residue 63. Click here for more information.@CA-64,the CA atom in residue 64. Click here for more information.@CA-65,the CA atom in residue 65. Click here for more information.@CA-66,the CA atom in residue 66. Click here for more information.@CA-67,the CA atom in residue 67. Click here for more information.@CA-68,the CA atom in residue 68. Click here for more information.@CA-69,the CA atom in residue 69. Click here for more information.@CA-70,the CA atom in residue 70. Click here for more information.@CA-71,the CA atom in residue 71. Click here for more information.@CA-72,the CA atom in residue 72. Click here for more information.@CA-73,the CA atom in residue 73. Click here for more information.@CA-74,the CA atom in residue 74. Click here for more information.@CA-75,the CA atom in residue 75. Click here for more information.@CA-76,the CA atom in residue 76. Click here for more information.@CA-77,the CA atom in residue 77. Click here for more information.@CA-78,the CA atom in residue 78. Click here for more information.@CA-79,the CA atom in residue 79. Click here for more information.@CA-80,the CA atom in residue 80. Click here for more information.@CA-81,the CA atom in residue 81. Click here for more information.@CA-82,the CA atom in residue 82. Click here for more information.@CA-83,the CA atom in residue 83. Click here for more information.@CA-84,the CA atom in residue 84. Click here for more information.@CA-85,the CA atom in residue 85. Click here for more information.@CA-86,the CA atom in residue 86. Click here for more information.@CA-87,the CA atom in residue 87. Click here for more information.@CA-88,the CA atom in residue 88. Click here for more information.@CA-89,the CA atom in residue 89. Click here for more information.@CA-90,the CA atom in residue 90. Click here for more information.@CA-91,the CA atom in residue 91. Click here for more information.@CA-92,the CA atom in residue 92. Click here for more information.@CA-93,the CA atom in residue 93. Click here for more information.@CA-94,the CA atom in residue 94. Click here for more information.@CA-95,the CA atom in residue 95. Click here for more information.@CA-96,the CA atom in residue 96. Click here for more information.@CA-97,the CA atom in residue 97. Click here for more information.@CA-98,the CA atom in residue 98. Click here for more information.@CA-99,the CA atom in residue 99. Click here for more information.@CA-100,the CA atom in residue 100. Click here for more information.@CA-101,the CA atom in residue 101. Click here for more information.@CA-102,the CA atom in residue 102. Click here for more information.@CA-103,the CA atom in residue 103. Click here for more information.@CA-104,the 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 detailsATOMS=the numerical indexes for the set of atoms in the group@CA-114,the CA atom in residue 114. Click here for more information.@CA-115,the CA atom in residue 115. Click here for more information.@CA-116,the CA atom in residue 116. Click here for more information.@CA-117,the CA atom in residue 117. Click here for more information.@CA-118,the CA atom in residue 118. Click here for more information.@CA-119,the CA atom in residue 119. Click here for more information.@CA-120,the CA atom in residue 120. Click here for more information.@CA-121,the CA atom in residue 121. Click here for more information.@CA-122,the CA atom in residue 122. Click here for more information.@CA-123,the CA atom in residue 123. Click here for more information.@CA-124,the CA atom in residue 124. Click here for more information.@CA-125,the CA atom in residue 125. Click here for more information.@CA-126,the CA atom in residue 126. Click here for more information.@CA-127,the CA atom in residue 127. Click here for more information.@CA-128,the CA atom in residue 128. Click here for more information.@CA-129,the CA atom in residue 129. Click here for more information.@CA-130,the CA atom in residue 130. Click here for more information.@CA-131,the CA atom in residue 131. Click here for more information.@CA-132,the CA atom in residue 132. Click here for more information.@CA-133,the CA atom in residue 133. Click here for more information.@CA-134,the CA atom in residue 134. Click here for more information.@CA-135,the CA atom in residue 135. Click here for more information.@CA-136,the CA atom in residue 136. Click here for more information.@CA-137,the CA atom in residue 137. Click here for more information.@CA-138,the CA atom in residue 138. Click here for more information.@CA-139,the CA atom in residue 139. Click here for more information.@CA-140,the CA atom in residue 140. Click here for more information.@CA-141,the CA atom in residue 141. Click here for more information.@CA-142,the CA atom in residue 142. Click here for more information.@CA-143,the CA atom in residue 143. Click here for more information.@CA-144,the CA atom in residue 144. Click here for more information.@CA-145,the CA atom in residue 145. Click here for more information.@CA-146,the CA atom in residue 146. Click here for more information.@CA-147,the CA atom in residue 147. Click here for more information.@CA-148,the CA atom in residue 148. Click here for more information.@CA-149,the CA atom in residue 149. Click here for more information.@CA-150,the CA atom in residue 150. Click here for more information.@CA-151,the CA atom in residue 151. Click here for more information.@CA-152,the CA atom in residue 152. Click here for more information.@CA-153,the CA atom in residue 153. Click here for more information.@CA-154,the CA atom in residue 154. Click here for more information.@CA-155,the CA atom in residue 155. Click here for more information.@CA-156,the CA atom in residue 156. Click here for more information.@CA-157,the CA atom in residue 157. Click here for more information.@CA-158,the CA atom in residue 158. Click here for more information.@CA-159,the CA atom in residue 159. Click here for more information.@CA-160,the CA atom in residue 160. Click here for more information.@CA-161,the CA atom in residue 161. Click here for more information.@CA-162,the CA atom in residue 162. Click here for more information.@CA-163,the CA atom in residue 163. Click here for more information.@CA-164,the CA atom in residue 164. Click here for more information.@CA-165,the CA atom in residue 165. Click here for more information.@CA-166,the CA atom in residue 166. Click here for more information.@CA-167,the CA atom in residue 167. Click here for more information.@CA-168,the CA atom in residue 168. Click here for more information.@CA-169,the CA atom in residue 169. Click here for more information.@CA-170,the CA atom in residue 170. Click here for more information.@CA-171,the CA atom in residue 171. Click here for more information.@CA-172,the CA atom in residue 172. Click here for more information.@CA-173,the CA atom in residue 173. Click here for more information.@CA-174,the CA atom in residue 174. Click here for more information.@CA-175,the CA atom in residue 175. Click here for more information.@CA-176,the CA atom in residue 176. Click here for more information.@CA-177,the CA atom in residue 177. Click here for more information.@CA-178,the CA atom in residue 178. Click here for more information.@CA-179,the CA atom in residue 179. Click here for more information.@CA-180,the CA atom in residue 180. Click here for more information.@CA-181,the CA atom in residue 181. Click here for more information.@CA-182,the CA atom in residue 182. Click here for more information.@CA-183,the CA atom in residue 183. Click here for more information.@CA-184,the CA atom in residue 184. Click here for more information.@CA-185,the CA atom in residue 185. Click here for more information.@CA-186,the CA atom in residue 186. Click here for more information.@CA-187,the CA atom in residue 187. Click here for more information.@CA-188,the CA atom in residue 188. Click here for more information.@CA-189,the CA atom in residue 189. Click here for more information.@CA-190,the CA atom in residue 190. Click here for more information.@CA-191,the CA atom in residue 191. Click here for more information.@CA-192,the CA atom in residue 192. Click here for more information.@CA-193,the CA atom in residue 193. Click here for more information.@CA-194,the CA atom in residue 194. Click here for more information.@CA-195,the CA atom in residue 195. Click here for more information.@CA-196,the CA atom in residue 196. Click here for more information.@CA-197,the CA atom in residue 197. Click here for more information.@CA-198,the CA atom in residue 198. Click here for more information.@CA-199,the CA atom in residue 199. Click here for more information.@CA-200,the CA atom in residue 200. Click here for more information.@CA-201,the CA atom in residue 201. Click here for more information.@CA-202,the CA atom in residue 202. Click here for more information.@CA-203,the CA atom in residue 203. Click here for more information.@CA-204,the CA atom in residue 204. Click here for more information.@CA-205,the CA atom in residue 205. Click here for more information.@CA-206,the CA atom in residue 206. Click here for more information.@CA-207,the CA atom in residue 207. Click here for more information.@CA-208,the CA atom in residue 208. Click here for more information.@CA-209,the CA atom in residue 209. Click here for more information.@CA-210,the CA atom in residue 210. Click here for more information.@CA-211,the CA atom in residue 211. Click here for more information.@CA-212,the 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 detailsATOMS=ca1the group of atoms that you are calculating the Gyration Tensor forNOPBCd2:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=ca2the group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances
domd:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=d1,d2the pair of atom that we are calculating the distance betweenNOPBCignore the periodic boundary conditions when calculating distances
cd1a:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=85,312,454,985,1036,1301the group of atoms that you are calculating the Gyration Tensor forNOPBCcd1b:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=282,535,936,1100,1260,1496the group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances
cd2a:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1701,1991,2127,2611,2942the group of atoms that you are calculating the Gyration Tensor forNOPBCcd2b:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=1775,1928,2198,2664,2881the group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances
tt:TORSIONCalculate a torsional angle. More detailsATOMS=cd1a,cd1b,cd2a,cd2bthe four atoms involved in the torsional angleNOPBCignore 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 detailsATOMS=11,12,238,239,337,338,340,341,583,584,585,627,628,673,674,676,677,754,755,756,927,928,930,931,1030,1031,1169,1170,1198,1199,1210,1211,1525,1526,1527,1560,1561,1600,1601,1602the numerical indexes for the set of atoms in the group
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 detailsATOMS=1647,1648,1826,1827,2108,2109,2110,2121,2122,2191,2192,2193,2237,2238,2239,2269,2270,2302,2303,2323,2324,2326,2327,2474,2475,2503,2504,2535,2536,2537,2548,2549,2745,2746,2747,2758,2759,2773,2774,2809,2810,2829,2830,2832,2833,2834,2936,2937,2999,3000,3001,3120,3121,3122,3187,3188,3190,3191the numerical indexes for the set of atoms in the group
ele:DHENERGYCalculate Debye-Huckel interaction energy among GROUPA and GROUPB. More detailsGROUPA=chd1First list of atomsGROUPB=chd2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)I=0.1Ionic strength (M)NOPBCignore the periodic boundary conditions when calculating distances
uwd:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=domdthe arguments on which the bias is actingAT=4.5the positions of the wallKAPPA=100the force constant for the wall
#METADYNAMICSPBMETAD...Used to performed Parallel Bias metadynamics. More detailsLABEL=metada label for the action so that its output can be referenced in the input to other actionsARG=linkab,linkdih,domd,tt,elethe input for this action is the scalar output from one or more other actionsBIASFACTOR=20use well tempered metadynamics with this bias factor, one for all biasesHEIGHT=1the height of the Gaussian hills, one for all biasesPACE=200the frequency for hill addition, one for all biasesSIGMA=0.1,0.1,0.05,0.1,0.1the widths of the Gaussian hillsFILE=HILLS.0,HILLS.1,HILLS.2,HILLS.3,HILLS.4files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not foundINTERVAL_MIN=0,0,3.2,-20,-18one dimensional lower limits, outside the limits the system will not feel the biasing forceINTERVAL_MAX=6,6,4.5,20,2.0one dimensional upper limits, outside the limits the system will not feel the biasing forceGRID_MIN=0,0,1,-pi,-30the lower bounds for the gridGRID_MAX=6,6,6,pi,10the upper bounds for the gridGRID_WFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4 #GRID_RFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4dump grid for the bias, default names are used if GRID_WSTRIDE is used without GRID_WFILESGRID_WSTRIDE=10000frequency for dumping the gridWALKERS_MPI... PBMETADSwitch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
#RDCs forward modelRDC...Calculates the (Residual) Dipolar Coupling between two atoms. More detailsNOPBCignore the periodic boundary conditions when calculating distancesLABEL=nha label for the action so that its output can be referenced in the input to other actionsGYROM=-72.5388Add the product of the gyromagnetic constants for the bondSCALE=0.002Add 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-10,the N atom in residue 10. Click here for more information.@H-10the H atom in residue 10. Click here for more information.COUPLING1=6.4Add 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-17,the N atom in residue 17. Click here for more information.@H-17the H atom in residue 17. Click here for more information.COUPLING2=-1.6Add 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-18,the N atom in residue 18. Click here for more information.@H-18the H atom in residue 18. Click here for more information.COUPLING3=10.4Add 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-19,the N atom in residue 19. Click here for more information.@H-19the H atom in residue 19. Click here for more information.COUPLING4=12.8Add 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-22,the N atom in residue 22. Click here for more information.@H-22the H atom in residue 22. Click here for more information.COUPLING5=14.0Add 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-26,the N atom in residue 26. Click here for more information.@H-26the H atom in residue 26. Click here for more information.COUPLING6=-11.2Add 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-27,the N atom in residue 27. Click here for more information.@H-27the H atom in residue 27. Click here for more information.COUPLING7=-17.4Add 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-28,the N atom in residue 28. Click here for more information.@H-28the H atom in residue 28. Click here for more information.COUPLING8=-10.6Add 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-32,the N atom in residue 32. Click here for more information.@H-32the H atom in residue 32. Click here for more information.COUPLING9=-19.5Add 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-52,the N atom in residue 52. Click here for more information.@H-52the H atom in residue 52. Click here for more information.COUPLING10=20.5Add 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-54,the N atom in residue 54. Click here for more information.@H-54the H atom in residue 54. Click here for more information.COUPLING11=-8.1Add 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-58,the N atom in residue 58. Click here for more information.@H-58the H atom in residue 58. Click here for more information.COUPLING12=15.5Add 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-61,the N atom in residue 61. Click here for more information.@H-61the H atom in residue 61. Click here for more information.COUPLING13=-20.0Add 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-62,the N atom in residue 62. Click here for more information.@H-62the H atom in residue 62. Click here for more information.COUPLING14=5.8Add 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-64,the N atom in residue 64. Click here for more information.@H-64the H atom in residue 64. Click here for more information.COUPLING15=17.2Add 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-65,the N atom in residue 65. Click here for more information.@H-65the H atom in residue 65. Click here for more information.COUPLING16=10.6Add 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-66,the N atom in residue 66. Click here for more information.@H-66the H atom in residue 66. Click here for more information.COUPLING17=0.4Add 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-68,the N atom in residue 68. Click here for more information.@H-68the H atom in residue 68. Click here for more information.COUPLING18=11.4Add 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-69,the N atom in residue 69. Click here for more information.@H-69the H atom in residue 69. Click here for more information.COUPLING19=-3.2Add 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-70,the N atom in residue 70. Click here for more information.@H-70the H atom in residue 70. Click here for more information.COUPLING20=6.3Add 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-74,the N atom in residue 74. Click here for more information.@H-74the H atom in residue 74. Click here for more information.COUPLING21=26.7Add 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-80,the N atom in residue 80. Click here for more information.@H-80the H atom in residue 80. Click here for more information.COUPLING22=-19.2Add 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-83,the N atom in residue 83. Click here for more information.@H-83the H atom in residue 83. Click here for more information.COUPLING23=-15.0Add 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-84,the N atom in residue 84. Click here for more information.@H-84the H atom in residue 84. Click here for more information.COUPLING24=-0.7Add 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-85,the N atom in residue 85. Click here for more information.@H-85the H atom in residue 85. Click here for more information.COUPLING25=-3.7Add 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-87,the N atom in residue 87. Click here for more information.@H-87the H atom in residue 87. Click here for more information.COUPLING26=-0.3Add 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-104,the N atom in residue 104. Click here for more information.@H-104the H atom in residue 104. Click here for more information.COUPLING27=13.9Add 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-116,the N atom in residue 116. Click here for more information.@H-116the H atom in residue 116. Click here for more information.COUPLING28=10.0Add 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-124,the N atom in residue 124. Click here for more information.@H-124the H atom in residue 124. Click here for more information.COUPLING29=-3.9Add 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-125,the N atom in residue 125. Click here for more information.@H-125the H atom in residue 125. 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-126,the N atom in residue 126. Click here for more information.@H-126the H atom in residue 126. Click here for more information.COUPLING31=-6.5Add 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-127,the N atom in residue 127. Click here for more information.@H-127the H atom in residue 127. Click here for more information.COUPLING32=-13.4Add 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-128,the N atom in residue 128. Click here for more information.@H-128the H atom in residue 128. Click here for more information.COUPLING33=7.4Add 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-129,the N atom in residue 129. Click here for more information.@H-129the H atom in residue 129. Click here for more information.COUPLING34=-2.1Add 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-131,the N atom in residue 131. Click here for more information.@H-131the H atom in residue 131. Click here for more information.COUPLING35=-3.7Add 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-133,the N atom in residue 133. Click here for more information.@H-133the H atom in residue 133. Click here for more information.COUPLING36=3.9Add 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-134,the N atom in residue 134. Click here for more information.@H-134the H atom in residue 134. Click here for more information.COUPLING37=6.3Add 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-143,the N atom in residue 143. Click here for more information.@H-143the H atom in residue 143. Click here for more information.COUPLING38=-12.2Add 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-144,the N atom in residue 144. Click here for more information.@H-144the H atom in residue 144. Click here for more information.COUPLING39=3.3Add 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-146,the N atom in residue 146. Click here for more information.@H-146the H atom in residue 146. Click here for more information.COUPLING40=11.5Add 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-151,the N atom in residue 151. Click here for more information.@H-151the H atom in residue 151. Click here for more information.COUPLING41=-0.2Add 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-153,the N atom in residue 153. Click here for more information.@H-153the H atom in residue 153. Click here for more information.COUPLING42=-8.0Add 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-159,the N atom in residue 159. Click here for more information.@H-159the H atom in residue 159. Click here for more information.COUPLING43=0.9Add 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-160,the N atom in residue 160. Click here for more information.@H-160the H atom in residue 160. Click here for more information.COUPLING44=2.5Add 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-178,the N atom in residue 178. Click here for more information.@H-178the H atom in residue 178. Click here for more information.COUPLING45=3.7Add 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-179,the N atom in residue 179. Click here for more information.@H-179the H atom in residue 179. Click here for more information.COUPLING46=2.1Add 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-184,the N atom in residue 184. Click here for more information.@H-184the H atom in residue 184. Click here for more information.COUPLING47=8.1Add 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-187,the N atom in residue 187. Click here for more information.@H-187the H atom in residue 187. Click here for more information.COUPLING48=0.1Add 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-188,the N atom in residue 188. Click here for more information.@H-188the H atom in residue 188. Click here for more information.COUPLING49=1.6Add 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-189,the N atom in residue 189. Click here for more information.@H-189the H atom in residue 189. Click here for more information.COUPLING50=11.4Add 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-190,the N atom in residue 190. Click here for more information.@H-190the H atom in residue 190. Click here for more information.COUPLING51=1.7Add 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-191,the N atom in residue 191. Click here for more information.@H-191the H atom in residue 191. Click here for more information.COUPLING52=-0.9Add 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-194,the N atom in residue 194. Click here for more information.@H-194the H atom in residue 194. Click here for more information.COUPLING53=2.7Add 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-197,the N atom in residue 197. Click here for more information.@H-197the H atom in residue 197. Click here for more information.COUPLING54=2.4Add 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=15.4Add 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=1.8Add 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=0.7Add 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=6.0Add 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=3.1Add 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=1.3Add 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=2.5Add 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=-0.8 ... RDCAdd an experimental value for each coupling (needed by SVD and useful for ef STATS)
#metainferenceMETAINFERENCE...Calculates the Metainference energy for a set of experimental data. More detailsLABEL=mirdca label for the action so that its output can be referenced in the input to other actionsSCALEDATASet to TRUE if you want to sample a scaling factor common to all values and replicasSCALE0=1.0initial value of the scaling factorSCALE_MIN=0.6minimum value of the scaling factorSCALE_MAX=6maximum value of the scaling factorDSCALE=0.001maximum MC move of the scaling factorARG=(nh\.rdc-.*),metad.biasthe input for this action is the scalar output from one or more other actionsPARARG=(nh\.expreference values for the experimental data, these can be provided as arguments without derivativesREWEIGHTsimple REWEIGHT using the latest ARG as energySIGMA0=10.0initial value of the uncertainty parameterSIGMA_MIN=0.001minimum value of the uncertainty parameterSIGMA_MAX=20.0maximum value of the uncertainty parameterDSIGMA=0.05maximum MC move of the uncertainty parameterSIGMA_MEAN0=3.0starting value for the uncertainty in the mean estimateNOISETYPE=MGAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)OPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=200Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=20000 ... METAINFERENCEwrite the status to a file every N steps, this can be used for restart/continuation
#on-the-fly analysis and general output rdce:ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=(nh\.rdc-.*),metad.biasthe input for this action is the scalar output from one or more other actionsREWEIGHTstrdc:simple REWEIGHT using the latest ARG as energySTATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More detailsARG=rdcethe input for this action is the scalar output from one or more other actionsPARARG=(nh\.expthe input for this action is the scalar output from one or more other actions without derivativesPrint quantities to a file. More detailsARG=linkab,linkdih,domd,tt,ele,metad.biasthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=1000the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsFILE=BYAESthe name of the file on which to output these quantitiesARG=mirdcthe input for this action is the scalar output from one or more other actionsSTRIDE=10000the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsFILE=STATSthe name of the file on which to output these quantitiesARG=strdcthe input for this action is the scalar output from one or more other actionsSTRIDE=10000the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsFILE=RDCthe name of the file on which to output these quantitiesARG=rdce.*,(nh\.expthe input for this action is the scalar output from one or more other actionsSTRIDE=10000the frequency with which the quantities of interest should be outputENDPLUMEDTerminate plumed input. More details