PLUMED-NEST

Project ID: plumID:20.001
Source: sala20_b2m/run/plumed.dat
Originally used with PLUMED version: 2.6
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

#SETTINGS NREPLICAS=2
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
#RESTART

#general setup
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
The MOLINFO action with label  calculates somethingproteinThe GROUP action with label protein calculates the following quantities:
 Quantity   
 Type   
 Description  
protein
atoms
indices of atoms specified in GROUP: 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=1-1643
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=protein
#collective variables
abThe ANTIBETARMSD action with label ab calculates the following quantities:
 Quantity   
 Type   
 Description  
ab
scalar
if LESS_THAN is present the RMSD distance between each residue and the ideal antiparallel beta sheet.  If LESS_THAN is not present the number of residue segments where the structure is similar to an anti parallel beta sheet: ANTIBETARMSDProbe the antiparallel beta sheet content of your protein structure. This action is a shortcut and it has hidden defaults. More details RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=all TYPE the manner in which RMSD alignment is performed=OPTIMAL R_0The r_0 parameter of the switching function=0.11 STRANDS_CUTOFFIf in a segment of protein the two strands are further apart then the calculation of the actual RMSD is skipped as the structure is very far from being beta-sheet like=0.9 NOPBC ignore the periodic boundary conditions
ab: ANTIBETARMSDProbe the antiparallel beta sheet content of your protein structure. This action is a shortcut and uses the defaults shown here. More details RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=all TYPE the manner in which RMSD alignment is performed=OPTIMAL R_0The r_0 parameter of the switching function=0.11 STRANDS_CUTOFFIf in a segment of protein the two strands are further apart then the calculation of the actual RMSD is skipped as the structure is very far from being beta-sheet like=0.9 NOPBC ignore the periodic boundary conditions  NN The n parameter of the switching function=8 D_0 The d_0 parameter of the switching function=0.0 MM The m parameter of the switching function=12 STYLE Antiparallel beta sheets can either form in a single chain or from a pair of chains=all
# PLUMED interprets the command:
# ab: ANTIBETARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.11 STRANDS_CUTOFF=0.9 NOPBC
# as follows (Click the red comment above to revert to the short version of the input):
ab_rmsdThe SECONDARY_STRUCTURE_RMSD action with label ab_rmsd calculates the following quantities:
 Quantity   
 Type   
 Description  
ab_rmsd
vector
a vector containing the rmsd distance between each of the residue segments and the reference structure: SECONDARY_STRUCTURE_RMSDCalclulate the distance between segments of a protein and a reference structure of interest More details BONDLENGTHthe length to use for bonds=0.17 ATOMSthis is the full list of atoms that we are investigating=1,5,7,18,19,20,22,24,37,38,39,41,43,54,55,56,58,60,78,79,80,82,84,92,93,94,104,101,106,107,108,110,112,128,129,130,132,134,147,148,149,151,153,164,165,166,168,170,180,181,182,184,186,201,202,203,205,207,212,213,214,216,218,236,237,238,240,242,253,254,255,265,262,267,268,269,271,273,277,278,279,281,283,292,293,294,296,298,306,307,308,310,312,313,314,315,317,319,335,336,337,339,341,346,347,348,350,352,360,361,362,364,366,380,381,382,384,386,399,400,401,403,405,413,414,415,417,419,423,424,425,427,429,444,445,446,448,450,460,461,462,464,466,471,472,473,475,477,478,479,480,482,484,498,499,500,502,504,515,516,517,527,524,529,530,531,533,535,540,541,542,544,546,552,553,554,556,558,571,572,573,575,577,586,587,588,590,592,602,603,604,606,608,614,615,616,618,620,633,634,635,637,639,652,653,654,656,658,674,675,676,678,680,688,689,690,692,694,695,696,697,699,701,710,711,712,714,716,734,735,736,738,740,753,754,755,757,759,768,769,770,772,774,790,791,792,794,796,806,807,808,810,812,821,822,823,825,827,838,839,840,842,844,849,850,851,853,855,861,862,863,865,867,880,881,882,884,886,891,892,893,895,897,911,912,913,915,917,922,923,924,926,928,944,945,946,948,950,956,957,958,960,962,980,981,982,984,986,991,992,993,995,997,1011,1012,1013,1015,1017,1032,1033,1034,1036,1038,1051,1052,1053,1055,1057,1070,1071,1072,1074,1076,1091,1092,1093,1095,1097,1112,1113,1114,1116,1118,1126,1127,1128,1130,1132,1141,1142,1143,1145,1147,1161,1162,1163,1165,1167,1175,1176,1177,1187,1184,1189,1190,1191,1193,1195,1203,1204,1205,1207,1209,1218,1219,1220,1222,1224,1240,1241,1242,1244,1246,1254,1255,1256,1258,1260,1269,1270,1271,1273,1275,1290,1291,1292,1294,1296,1300,1301,1302,1304,1306,1310,1311,1312,1314,1316,1334,1335,1336,1338,1340,1350,1351,1352,1354,1356,1364,1365,1366,1368,1370,1382,1383,1384,1386,1388,1398,1399,1400,1402,1404,1412,1413,1414,1416,1418,1431,1432,1433,1435,1437,1442,1443,1444,1446,1448,1459,1460,1461,1471,1468,1473,1474,1475,1477,1479,1495,1496,1497,1499,1501,1514,1515,1516,1518,1520,1530,1531,1532,1534,1536,1552,1553,1554,1556,1558,1576,1577,1578,1580,1582,1588,1589,1590,1592,1594,1612,1613,1614,1616,1618,1624,1625,1626,1628,1630,1641,1643 TYPE the manner in which RMSD alignment is performed=OPTIMAL STRANDS_CUTOFFIf in a segment of protein the two strands are further apart then the calculation of the actual RMSD is skipped as the structure is very far from being beta-sheet like=0.9 NOPBC ignore the periodic boundary conditions SEGMENT1this is the lists of atoms in the segment that are being considered=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39 SEGMENT2this is the lists of atoms in the segment that are being considered=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44 SEGMENT3this is the lists of atoms in the segment that are being considered=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49 SEGMENT4this is the lists of atoms in the segment that are being considered=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54 SEGMENT5this is the lists of atoms in the segment that are being considered=0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59 STRUCTURE1the reference structure=2.263,-3.795,1.722,2.493,-2.426,2.263,3.847,-1.838,1.761,1.301,-1.517,1.921,0.852,-1.504,0.739,0.818,-0.738,2.917,-0.299,0.243,2.748,-1.421,-0.076,3.757,0.273,1.68,2.854,0.902,1.993,3.888,0.119,2.532,1.813,0.683,3.916,1.68,1.58,3.94,0.395,-0.394,5.011,1.63,-1.459,4.814,0.982,-2.962,3.559,-1.359,-2.439,2.526,-2.287,-1.189,3.006,-3.087,-2.081,1.231,-1.52,-1.524,1.324,-0.409,-2.326,0.037,-2.095,-1.858,-1.269,-1.554,-3.053,-2.199,-1.291,-0.869,-1.949,-2.512,-1.255,-2.07,-3.71,0.326,-2.363,-2.072,1.405,-2.992,-2.872,2.699,-2.129,-2.917,1.745,-4.399,-2.33,1.899,-4.545,-1.102     # Action input conctinues with 4366 further SEGMENTn keywords, 
ab_ltThe LESS_THAN action with label ab_lt calculates the following quantities:
 Quantity   
 Type   
 Description  
ab_lt
vector
the vector obtained by doing an element-wise application of a function that is one if the input is less than a threshold to the input vectors: LESS_THANUse a switching function to determine how many of the input variables are less than a certain cutoff. More details ARGthe values input to this function=ab_rmsd SWITCHThis keyword is used if you want to employ an alternative to the continuous swiching function defined above={RATIONAL R_0=0.11 D_0=0.0 NN=8 MM=12}
abThe SUM action with label ab calculates the following quantities:
 Quantity   
 Type   
 Description  
ab
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=ab_lt PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. 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=abbackThe ALPHABETA action with label abback calculates the following quantities:
 Quantity   
 Type   
 Description  
abback
scalar
the alpha beta CV
NOPBC ignore the periodic boundary conditions when calculating distances
REFERENCEthe reference values for each of the torsional angles=0
ATOMS1the atoms involved for each of the torsions you wish to calculate=@psi-4the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@psi-5the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@psi-6the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@psi-7the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@psi-8the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@psi-9the four atoms that are required to calculate the psi dihedral for residue 9. Click here for more information. 
ATOMS7the atoms involved for each of the torsions you wish to calculate=@psi-10the four atoms that are required to calculate the psi dihedral for residue 10. Click here for more information. 
ATOMS8the atoms involved for each of the torsions you wish to calculate=@psi-11the four atoms that are required to calculate the psi dihedral for residue 11. Click here for more information. 
ATOMS9the atoms involved for each of the torsions you wish to calculate=@psi-12the four atoms that are required to calculate the psi dihedral for residue 12. Click here for more information. 
ATOMS10the atoms involved for each of the torsions you wish to calculate=@psi-13the four atoms that are required to calculate the psi dihedral for residue 13. Click here for more information. 
ATOMS11the atoms involved for each of the torsions you wish to calculate=@psi-14the four atoms that are required to calculate the psi dihedral for residue 14. Click here for more information. 
ATOMS12the atoms involved for each of the torsions you wish to calculate=@psi-15the four atoms that are required to calculate the psi dihedral for residue 15. Click here for more information. 
ATOMS13the atoms involved for each of the torsions you wish to calculate=@psi-16the four atoms that are required to calculate the psi dihedral for residue 16. Click here for more information. 
ATOMS14the atoms involved for each of the torsions you wish to calculate=@psi-17the four atoms that are required to calculate the psi dihedral for residue 17. Click here for more information. 
ATOMS15the atoms involved for each of the torsions you wish to calculate=@psi-18the four atoms that are required to calculate the psi dihedral for residue 18. Click here for more information. 
ATOMS16the atoms involved for each of the torsions you wish to calculate=@psi-19the four atoms that are required to calculate the psi dihedral for residue 19. Click here for more information. 
ATOMS17the atoms involved for each of the torsions you wish to calculate=@psi-20the four atoms that are required to calculate the psi dihedral for residue 20. Click here for more information. 
ATOMS18the atoms involved for each of the torsions you wish to calculate=@psi-21the four atoms that are required to calculate the psi dihedral for residue 21. Click here for more information. 
ATOMS19the atoms involved for each of the torsions you wish to calculate=@psi-22the four atoms that are required to calculate the psi dihedral for residue 22. Click here for more information. 
ATOMS20the atoms involved for each of the torsions you wish to calculate=@psi-23the four atoms that are required to calculate the psi dihedral for residue 23. Click here for more information. 
ATOMS21the atoms involved for each of the torsions you wish to calculate=@psi-24the four atoms that are required to calculate the psi dihedral for residue 24. Click here for more information. 
ATOMS22the atoms involved for each of the torsions you wish to calculate=@psi-25the four atoms that are required to calculate the psi dihedral for residue 25. Click here for more information. 
ATOMS23the atoms involved for each of the torsions you wish to calculate=@psi-26the four atoms that are required to calculate the psi dihedral for residue 26. Click here for more information. 
ATOMS24the atoms involved for each of the torsions you wish to calculate=@psi-27the four atoms that are required to calculate the psi dihedral for residue 27. Click here for more information. 
ATOMS25the atoms involved for each of the torsions you wish to calculate=@psi-28the four atoms that are required to calculate the psi dihedral for residue 28. Click here for more information. 
ATOMS26the atoms involved for each of the torsions you wish to calculate=@psi-29the four atoms that are required to calculate the psi dihedral for residue 29. Click here for more information. 
ATOMS27the atoms involved for each of the torsions you wish to calculate=@psi-30the four atoms that are required to calculate the psi dihedral for residue 30. Click here for more information. 
ATOMS28the atoms involved for each of the torsions you wish to calculate=@psi-31the four atoms that are required to calculate the psi dihedral for residue 31. Click here for more information. 
ATOMS29the atoms involved for each of the torsions you wish to calculate=@psi-32the four atoms that are required to calculate the psi dihedral for residue 32. Click here for more information. 
ATOMS30the atoms involved for each of the torsions you wish to calculate=@psi-33the four atoms that are required to calculate the psi dihedral for residue 33. Click here for more information. 
ATOMS31the atoms involved for each of the torsions you wish to calculate=@psi-34the four atoms that are required to calculate the psi dihedral for residue 34. Click here for more information. 
ATOMS32the atoms involved for each of the torsions you wish to calculate=@psi-35the four atoms that are required to calculate the psi dihedral for residue 35. Click here for more information. 
ATOMS33the atoms involved for each of the torsions you wish to calculate=@psi-36the four atoms that are required to calculate the psi dihedral for residue 36. Click here for more information. 
ATOMS34the atoms involved for each of the torsions you wish to calculate=@psi-37the four atoms that are required to calculate the psi dihedral for residue 37. Click here for more information. 
ATOMS35the atoms involved for each of the torsions you wish to calculate=@psi-38the four atoms that are required to calculate the psi dihedral for residue 38. Click here for more information. 
ATOMS36the atoms involved for each of the torsions you wish to calculate=@psi-39the four atoms that are required to calculate the psi dihedral for residue 39. Click here for more information. 
ATOMS37the atoms involved for each of the torsions you wish to calculate=@psi-40the four atoms that are required to calculate the psi dihedral for residue 40. Click here for more information. 
ATOMS38the atoms involved for each of the torsions you wish to calculate=@psi-41the four atoms that are required to calculate the psi dihedral for residue 41. Click here for more information. 
ATOMS39the atoms involved for each of the torsions you wish to calculate=@psi-42the four atoms that are required to calculate the psi dihedral for residue 42. Click here for more information. 
ATOMS40the atoms involved for each of the torsions you wish to calculate=@psi-43the four atoms that are required to calculate the psi dihedral for residue 43. Click here for more information. 
ATOMS41the atoms involved for each of the torsions you wish to calculate=@psi-44the four atoms that are required to calculate the psi dihedral for residue 44. Click here for more information. 
ATOMS42the atoms involved for each of the torsions you wish to calculate=@psi-45the four atoms that are required to calculate the psi dihedral for residue 45. Click here for more information. 
ATOMS43the atoms involved for each of the torsions you wish to calculate=@psi-46the four atoms that are required to calculate the psi dihedral for residue 46. Click here for more information. 
ATOMS44the atoms involved for each of the torsions you wish to calculate=@psi-47the four atoms that are required to calculate the psi dihedral for residue 47. Click here for more information. 
ATOMS45the atoms involved for each of the torsions you wish to calculate=@psi-48the four atoms that are required to calculate the psi dihedral for residue 48. Click here for more information. 
ATOMS46the atoms involved for each of the torsions you wish to calculate=@psi-49the four atoms that are required to calculate the psi dihedral for residue 49. Click here for more information. 
ATOMS47the atoms involved for each of the torsions you wish to calculate=@psi-50the four atoms that are required to calculate the psi dihedral for residue 50. Click here for more information. 
ATOMS48the atoms involved for each of the torsions you wish to calculate=@psi-51the four atoms that are required to calculate the psi dihedral for residue 51. Click here for more information. 
ATOMS49the atoms involved for each of the torsions you wish to calculate=@psi-52the four atoms that are required to calculate the psi dihedral for residue 52. Click here for more information. 
ATOMS50the atoms involved for each of the torsions you wish to calculate=@psi-53the four atoms that are required to calculate the psi dihedral for residue 53. Click here for more information. 
ATOMS51the atoms involved for each of the torsions you wish to calculate=@psi-54the four atoms that are required to calculate the psi dihedral for residue 54. Click here for more information. 
ATOMS52the atoms involved for each of the torsions you wish to calculate=@psi-55the four atoms that are required to calculate the psi dihedral for residue 55. Click here for more information. 
ATOMS53the atoms involved for each of the torsions you wish to calculate=@psi-56the four atoms that are required to calculate the psi dihedral for residue 56. Click here for more information. 
ATOMS54the atoms involved for each of the torsions you wish to calculate=@psi-57the four atoms that are required to calculate the psi dihedral for residue 57. Click here for more information. 
ATOMS55the atoms involved for each of the torsions you wish to calculate=@psi-58the four atoms that are required to calculate the psi dihedral for residue 58. Click here for more information. 
ATOMS56the atoms involved for each of the torsions you wish to calculate=@psi-59the four atoms that are required to calculate the psi dihedral for residue 59. Click here for more information. 
ATOMS57the atoms involved for each of the torsions you wish to calculate=@psi-60the four atoms that are required to calculate the psi dihedral for residue 60. Click here for more information. 
ATOMS58the atoms involved for each of the torsions you wish to calculate=@psi-61the four atoms that are required to calculate the psi dihedral for residue 61. Click here for more information. 
ATOMS59the atoms involved for each of the torsions you wish to calculate=@psi-62the four atoms that are required to calculate the psi dihedral for residue 62. Click here for more information. 
ATOMS60the atoms involved for each of the torsions you wish to calculate=@psi-63the four atoms that are required to calculate the psi dihedral for residue 63. Click here for more information. 
ATOMS61the atoms involved for each of the torsions you wish to calculate=@psi-64the four atoms that are required to calculate the psi dihedral for residue 64. Click here for more information. 
ATOMS62the atoms involved for each of the torsions you wish to calculate=@psi-65the four atoms that are required to calculate the psi dihedral for residue 65. Click here for more information. 
ATOMS63the atoms involved for each of the torsions you wish to calculate=@psi-66the four atoms that are required to calculate the psi dihedral for residue 66. Click here for more information. 
ATOMS64the atoms involved for each of the torsions you wish to calculate=@psi-67the four atoms that are required to calculate the psi dihedral for residue 67. Click here for more information. 
ATOMS65the atoms involved for each of the torsions you wish to calculate=@psi-68the four atoms that are required to calculate the psi dihedral for residue 68. Click here for more information. 
ATOMS66the atoms involved for each of the torsions you wish to calculate=@psi-69the four atoms that are required to calculate the psi dihedral for residue 69. Click here for more information. 
ATOMS67the atoms involved for each of the torsions you wish to calculate=@psi-70the four atoms that are required to calculate the psi dihedral for residue 70. Click here for more information. 
ATOMS68the atoms involved for each of the torsions you wish to calculate=@psi-71the four atoms that are required to calculate the psi dihedral for residue 71. Click here for more information. 
ATOMS69the atoms involved for each of the torsions you wish to calculate=@psi-72the four atoms that are required to calculate the psi dihedral for residue 72. Click here for more information. 
ATOMS70the atoms involved for each of the torsions you wish to calculate=@psi-73the four atoms that are required to calculate the psi dihedral for residue 73. Click here for more information. 
ATOMS71the atoms involved for each of the torsions you wish to calculate=@psi-74the four atoms that are required to calculate the psi dihedral for residue 74. Click here for more information. 
ATOMS72the atoms involved for each of the torsions you wish to calculate=@psi-75the four atoms that are required to calculate the psi dihedral for residue 75. Click here for more information. 
ATOMS73the atoms involved for each of the torsions you wish to calculate=@psi-76the four atoms that are required to calculate the psi dihedral for residue 76. Click here for more information. 
ATOMS74the atoms involved for each of the torsions you wish to calculate=@psi-77the four atoms that are required to calculate the psi dihedral for residue 77. Click here for more information. 
ATOMS75the atoms involved for each of the torsions you wish to calculate=@psi-78the four atoms that are required to calculate the psi dihedral for residue 78. Click here for more information. 
ATOMS76the atoms involved for each of the torsions you wish to calculate=@psi-79the four atoms that are required to calculate the psi dihedral for residue 79. Click here for more information. 
ATOMS77the atoms involved for each of the torsions you wish to calculate=@psi-80the four atoms that are required to calculate the psi dihedral for residue 80. Click here for more information. 
ATOMS78the atoms involved for each of the torsions you wish to calculate=@psi-81the four atoms that are required to calculate the psi dihedral for residue 81. Click here for more information. 
ATOMS79the atoms involved for each of the torsions you wish to calculate=@psi-82the four atoms that are required to calculate the psi dihedral for residue 82. Click here for more information. 
ATOMS80the atoms involved for each of the torsions you wish to calculate=@psi-83the four atoms that are required to calculate the psi dihedral for residue 83. Click here for more information. 
ATOMS81the atoms involved for each of the torsions you wish to calculate=@psi-84the four atoms that are required to calculate the psi dihedral for residue 84. Click here for more information. 
ATOMS82the atoms involved for each of the torsions you wish to calculate=@psi-85the four atoms that are required to calculate the psi dihedral for residue 85. Click here for more information. 
ATOMS83the atoms involved for each of the torsions you wish to calculate=@psi-86the four atoms that are required to calculate the psi dihedral for residue 86. Click here for more information. 
ATOMS84the atoms involved for each of the torsions you wish to calculate=@psi-87the four atoms that are required to calculate the psi dihedral for residue 87. Click here for more information. 
ATOMS85the atoms involved for each of the torsions you wish to calculate=@psi-88the four atoms that are required to calculate the psi dihedral for residue 88. Click here for more information. 
ATOMS86the atoms involved for each of the torsions you wish to calculate=@psi-89the four atoms that are required to calculate the psi dihedral for residue 89. Click here for more information. 
ATOMS87the atoms involved for each of the torsions you wish to calculate=@psi-90the four atoms that are required to calculate the psi dihedral for residue 90. Click here for more information. 
ATOMS88the atoms involved for each of the torsions you wish to calculate=@psi-91the four atoms that are required to calculate the psi dihedral for residue 91. Click here for more information. 
ATOMS89the atoms involved for each of the torsions you wish to calculate=@psi-92the four atoms that are required to calculate the psi dihedral for residue 92. Click here for more information. 
ATOMS90the atoms involved for each of the torsions you wish to calculate=@psi-93the four atoms that are required to calculate the psi dihedral for residue 93. Click here for more information. 
ATOMS91the atoms involved for each of the torsions you wish to calculate=@psi-94the four atoms that are required to calculate the psi dihedral for residue 94. Click here for more information. 
ATOMS92the atoms involved for each of the torsions you wish to calculate=@psi-95the four atoms that are required to calculate the psi dihedral for residue 95. Click here for more information. 
ATOMS93the atoms involved for each of the torsions you wish to calculate=@psi-96the four atoms that are required to calculate the psi dihedral for residue 96. Click here for more information. 
... ALPHABETA
# PLUMED interprets the command:
# ALPHABETA ...
# LABEL=abback
# NOPBC
# REFERENCE=0
# ATOMS1=@psi-4
# ATOMS2=@psi-5
# ATOMS3=@psi-6
# ATOMS4=@psi-7
# ATOMS5=@psi-8
# ATOMS6=@psi-9
# ATOMS7=@psi-10
# ATOMS8=@psi-11
# ATOMS9=@psi-12
# ATOMS10=@psi-13
# ATOMS11=@psi-14
# ATOMS12=@psi-15
# ATOMS13=@psi-16
# ATOMS14=@psi-17
# ATOMS15=@psi-18
# ATOMS16=@psi-19
# ATOMS17=@psi-20
# ATOMS18=@psi-21
# ATOMS19=@psi-22
# ATOMS20=@psi-23
# ATOMS21=@psi-24
# ATOMS22=@psi-25
# ATOMS23=@psi-26
# ATOMS24=@psi-27
# ATOMS25=@psi-28
# ATOMS26=@psi-29
# ATOMS27=@psi-30
# ATOMS28=@psi-31
# ATOMS29=@psi-32
# ATOMS30=@psi-33
# ATOMS31=@psi-34
# ATOMS32=@psi-35
# ATOMS33=@psi-36
# ATOMS34=@psi-37
# ATOMS35=@psi-38
# ATOMS36=@psi-39
# ATOMS37=@psi-40
# ATOMS38=@psi-41
# ATOMS39=@psi-42
# ATOMS40=@psi-43
# ATOMS41=@psi-44
# ATOMS42=@psi-45
# ATOMS43=@psi-46
# ATOMS44=@psi-47
# ATOMS45=@psi-48
# ATOMS46=@psi-49
# ATOMS47=@psi-50
# ATOMS48=@psi-51
# ATOMS49=@psi-52
# ATOMS50=@psi-53
# ATOMS51=@psi-54
# ATOMS52=@psi-55
# ATOMS53=@psi-56
# ATOMS54=@psi-57
# ATOMS55=@psi-58
# ATOMS56=@psi-59
# ATOMS57=@psi-60
# ATOMS58=@psi-61
# ATOMS59=@psi-62
# ATOMS60=@psi-63
# ATOMS61=@psi-64
# ATOMS62=@psi-65
# ATOMS63=@psi-66
# ATOMS64=@psi-67
# ATOMS65=@psi-68
# ATOMS66=@psi-69
# ATOMS67=@psi-70
# ATOMS68=@psi-71
# ATOMS69=@psi-72
# ATOMS70=@psi-73
# ATOMS71=@psi-74
# ATOMS72=@psi-75
# ATOMS73=@psi-76
# ATOMS74=@psi-77
# ATOMS75=@psi-78
# ATOMS76=@psi-79
# ATOMS77=@psi-80
# ATOMS78=@psi-81
# ATOMS79=@psi-82
# ATOMS80=@psi-83
# ATOMS81=@psi-84
# ATOMS82=@psi-85
# ATOMS83=@psi-86
# ATOMS84=@psi-87
# ATOMS85=@psi-88
# ATOMS86=@psi-89
# ATOMS87=@psi-90
# ATOMS88=@psi-91
# ATOMS89=@psi-92
# ATOMS90=@psi-93
# ATOMS91=@psi-94
# ATOMS92=@psi-95
# ATOMS93=@psi-96
# ... ALPHABETA
# as follows (Click the red comment above to revert to the short version of the input):
abback_torsionsThe TORSION action with label abback_torsions calculates the following quantities:
 Quantity   
 Type   
 Description  
abback_torsions
vector
the TORSION for each set of specified atoms: TORSIONCalculate one or multiple torsional angles. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMS1the four atoms involved in the torsional angle=@psi-4the four atoms that are required to calculate the psi dihedral for residue 4. Click here for more information.  ATOMS2the four atoms involved in the torsional angle=@psi-5the four atoms that are required to calculate the psi dihedral for residue 5. Click here for more information.  ATOMS3the four atoms involved in the torsional angle=@psi-6the four atoms that are required to calculate the psi dihedral for residue 6. Click here for more information.  ATOMS4the four atoms involved in the torsional angle=@psi-7the four atoms that are required to calculate the psi dihedral for residue 7. Click here for more information.  ATOMS5the four atoms involved in the torsional angle=@psi-8the four atoms that are required to calculate the psi dihedral for residue 8. Click here for more information.      # Action input conctinues with 88 further ATOMSn keywords, 
abback_refThe CONSTANT action with label abback_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
abback_ref
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
abback_coeffThe CONSTANT action with label abback_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
abback_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
abback_combThe COMBINE action with label abback_comb calculates the following quantities:
 Quantity   
 Type   
 Description  
abback_comb
vector
the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=abback_torsions,abback_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abback_cosThe CUSTOM action with label abback_cos calculates the following quantities:
 Quantity   
 Type   
 Description  
abback_cos
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=abback_comb,abback_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abbackThe SUM action with label abback calculates the following quantities:
 Quantity   
 Type   
 Description  
abback
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=abback_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. 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=absccoreThe ALPHABETA action with label absccore calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore
scalar
the alpha beta CV
REFERENCEthe reference values for each of the torsional angles=0
NOPBC ignore the periodic boundary conditions when calculating distances
ATOMS1the atoms involved for each of the torsions you wish to calculate=@chi1-7the four atoms that are required to calculate the chi1 dihedral for residue 7. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@chi1-8the four atoms that are required to calculate the chi1 dihedral for residue 8. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@chi1-10the four atoms that are required to calculate the chi1 dihedral for residue 10. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@chi1-11the four atoms that are required to calculate the chi1 dihedral for residue 11. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@chi1-17the four atoms that are required to calculate the chi1 dihedral for residue 17. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@chi1-20the four atoms that are required to calculate the chi1 dihedral for residue 20. Click here for more information. 
ATOMS7the atoms involved for each of the torsions you wish to calculate=@chi1-21the four atoms that are required to calculate the chi1 dihedral for residue 21. Click here for more information. 
ATOMS8the atoms involved for each of the torsions you wish to calculate=@chi1-22the four atoms that are required to calculate the chi1 dihedral for residue 22. Click here for more information. 
ATOMS9the atoms involved for each of the torsions you wish to calculate=@chi1-23the four atoms that are required to calculate the chi1 dihedral for residue 23. Click here for more information. 
ATOMS10the atoms involved for each of the torsions you wish to calculate=@chi1-24the four atoms that are required to calculate the chi1 dihedral for residue 24. Click here for more information. 
ATOMS11the atoms involved for each of the torsions you wish to calculate=@chi1-25the four atoms that are required to calculate the chi1 dihedral for residue 25. Click here for more information. 
ATOMS12the atoms involved for each of the torsions you wish to calculate=@chi1-26the four atoms that are required to calculate the chi1 dihedral for residue 26. Click here for more information. 
ATOMS13the atoms involved for each of the torsions you wish to calculate=@chi1-28the four atoms that are required to calculate the chi1 dihedral for residue 28. Click here for more information. 
ATOMS14the atoms involved for each of the torsions you wish to calculate=@chi1-30the four atoms that are required to calculate the chi1 dihedral for residue 30. Click here for more information. 
ATOMS15the atoms involved for each of the torsions you wish to calculate=@chi1-33the four atoms that are required to calculate the chi1 dihedral for residue 33. Click here for more information. 
ATOMS16the atoms involved for each of the torsions you wish to calculate=@chi1-35the four atoms that are required to calculate the chi1 dihedral for residue 35. Click here for more information. 
ATOMS17the atoms involved for each of the torsions you wish to calculate=@chi1-39the four atoms that are required to calculate the chi1 dihedral for residue 39. Click here for more information. 
ATOMS18the atoms involved for each of the torsions you wish to calculate=@chi1-40the four atoms that are required to calculate the chi1 dihedral for residue 40. Click here for more information. 
ATOMS19the atoms involved for each of the torsions you wish to calculate=@chi1-42the four atoms that are required to calculate the chi1 dihedral for residue 42. Click here for more information. 
ATOMS20the atoms involved for each of the torsions you wish to calculate=@chi1-46the four atoms that are required to calculate the chi1 dihedral for residue 46. Click here for more information. 
ATOMS21the atoms involved for each of the torsions you wish to calculate=@chi1-52the four atoms that are required to calculate the chi1 dihedral for residue 52. Click here for more information. 
ATOMS22the atoms involved for each of the torsions you wish to calculate=@chi1-54the four atoms that are required to calculate the chi1 dihedral for residue 54. Click here for more information. 
ATOMS23the atoms involved for each of the torsions you wish to calculate=@chi1-55the four atoms that are required to calculate the chi1 dihedral for residue 55. Click here for more information. 
ATOMS24the atoms involved for each of the torsions you wish to calculate=@chi1-56the four atoms that are required to calculate the chi1 dihedral for residue 56. Click here for more information. 
ATOMS25the atoms involved for each of the torsions you wish to calculate=@chi1-57the four atoms that are required to calculate the chi1 dihedral for residue 57. Click here for more information. 
ATOMS26the atoms involved for each of the torsions you wish to calculate=@chi1-60the four atoms that are required to calculate the chi1 dihedral for residue 60. Click here for more information. 
ATOMS27the atoms involved for each of the torsions you wish to calculate=@chi1-61the four atoms that are required to calculate the chi1 dihedral for residue 61. Click here for more information. 
ATOMS28the atoms involved for each of the torsions you wish to calculate=@chi1-62the four atoms that are required to calculate the chi1 dihedral for residue 62. Click here for more information. 
ATOMS29the atoms involved for each of the torsions you wish to calculate=@chi1-63the four atoms that are required to calculate the chi1 dihedral for residue 63. Click here for more information. 
ATOMS30the atoms involved for each of the torsions you wish to calculate=@chi1-64the four atoms that are required to calculate the chi1 dihedral for residue 64. Click here for more information. 
ATOMS31the atoms involved for each of the torsions you wish to calculate=@chi1-65the four atoms that are required to calculate the chi1 dihedral for residue 65. Click here for more information. 
ATOMS32the atoms involved for each of the torsions you wish to calculate=@chi1-66the four atoms that are required to calculate the chi1 dihedral for residue 66. Click here for more information. 
ATOMS33the atoms involved for each of the torsions you wish to calculate=@chi1-67the four atoms that are required to calculate the chi1 dihedral for residue 67. Click here for more information. 
ATOMS34the atoms involved for each of the torsions you wish to calculate=@chi1-68the four atoms that are required to calculate the chi1 dihedral for residue 68. Click here for more information. 
ATOMS35the atoms involved for each of the torsions you wish to calculate=@chi1-70the four atoms that are required to calculate the chi1 dihedral for residue 70. Click here for more information. 
ATOMS36the atoms involved for each of the torsions you wish to calculate=@chi1-71the four atoms that are required to calculate the chi1 dihedral for residue 71. Click here for more information. 
ATOMS37the atoms involved for each of the torsions you wish to calculate=@chi1-73the four atoms that are required to calculate the chi1 dihedral for residue 73. Click here for more information. 
ATOMS38the atoms involved for each of the torsions you wish to calculate=@chi1-78the four atoms that are required to calculate the chi1 dihedral for residue 78. Click here for more information. 
ATOMS39the atoms involved for each of the torsions you wish to calculate=@chi1-80the four atoms that are required to calculate the chi1 dihedral for residue 80. Click here for more information. 
ATOMS40the atoms involved for each of the torsions you wish to calculate=@chi1-83the four atoms that are required to calculate the chi1 dihedral for residue 83. Click here for more information. 
ATOMS41the atoms involved for each of the torsions you wish to calculate=@chi1-86the four atoms that are required to calculate the chi1 dihedral for residue 86. Click here for more information. 
ATOMS42the atoms involved for each of the torsions you wish to calculate=@chi1-87the four atoms that are required to calculate the chi1 dihedral for residue 87. Click here for more information. 
ATOMS43the atoms involved for each of the torsions you wish to calculate=@chi1-88the four atoms that are required to calculate the chi1 dihedral for residue 88. Click here for more information. 
ATOMS44the atoms involved for each of the torsions you wish to calculate=@chi1-89the four atoms that are required to calculate the chi1 dihedral for residue 89. Click here for more information. 
ATOMS45the atoms involved for each of the torsions you wish to calculate=@chi1-92the four atoms that are required to calculate the chi1 dihedral for residue 92. Click here for more information. 
ATOMS46the atoms involved for each of the torsions you wish to calculate=@chi1-95the four atoms that are required to calculate the chi1 dihedral for residue 95. Click here for more information. 
... ALPHABETA
# PLUMED interprets the command:
# ALPHABETA ...
# LABEL=absccore
# REFERENCE=0
# NOPBC
# ATOMS1=@chi1-7
# ATOMS2=@chi1-8
# ATOMS3=@chi1-10
# ATOMS4=@chi1-11
# ATOMS5=@chi1-17
# ATOMS6=@chi1-20
# ATOMS7=@chi1-21
# ATOMS8=@chi1-22
# ATOMS9=@chi1-23
# ATOMS10=@chi1-24
# ATOMS11=@chi1-25
# ATOMS12=@chi1-26
# ATOMS13=@chi1-28
# ATOMS14=@chi1-30
# ATOMS15=@chi1-33
# ATOMS16=@chi1-35
# ATOMS17=@chi1-39
# ATOMS18=@chi1-40
# ATOMS19=@chi1-42
# ATOMS20=@chi1-46
# ATOMS21=@chi1-52
# ATOMS22=@chi1-54
# ATOMS23=@chi1-55
# ATOMS24=@chi1-56
# ATOMS25=@chi1-57
# ATOMS26=@chi1-60
# ATOMS27=@chi1-61
# ATOMS28=@chi1-62
# ATOMS29=@chi1-63
# ATOMS30=@chi1-64
# ATOMS31=@chi1-65
# ATOMS32=@chi1-66
# ATOMS33=@chi1-67
# ATOMS34=@chi1-68
# ATOMS35=@chi1-70
# ATOMS36=@chi1-71
# ATOMS37=@chi1-73
# ATOMS38=@chi1-78
# ATOMS39=@chi1-80
# ATOMS40=@chi1-83
# ATOMS41=@chi1-86
# ATOMS42=@chi1-87
# ATOMS43=@chi1-88
# ATOMS44=@chi1-89
# ATOMS45=@chi1-92
# ATOMS46=@chi1-95
# ... ALPHABETA
# as follows (Click the red comment above to revert to the short version of the input):
absccore_torsionsThe TORSION action with label absccore_torsions calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore_torsions
vector
the TORSION for each set of specified atoms: TORSIONCalculate one or multiple torsional angles. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMS1the four atoms involved in the torsional angle=@chi1-7the four atoms that are required to calculate the chi1 dihedral for residue 7. Click here for more information.  ATOMS2the four atoms involved in the torsional angle=@chi1-8the four atoms that are required to calculate the chi1 dihedral for residue 8. Click here for more information.  ATOMS3the four atoms involved in the torsional angle=@chi1-10the four atoms that are required to calculate the chi1 dihedral for residue 10. Click here for more information.  ATOMS4the four atoms involved in the torsional angle=@chi1-11the four atoms that are required to calculate the chi1 dihedral for residue 11. Click here for more information.  ATOMS5the four atoms involved in the torsional angle=@chi1-17the four atoms that are required to calculate the chi1 dihedral for residue 17. Click here for more information.      # Action input conctinues with 41 further ATOMSn keywords, 
absccore_refThe CONSTANT action with label absccore_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore_ref
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
absccore_coeffThe CONSTANT action with label absccore_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
absccore_combThe COMBINE action with label absccore_comb calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore_comb
vector
the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=absccore_torsions,absccore_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
absccore_cosThe CUSTOM action with label absccore_cos calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore_cos
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=absccore_comb,absccore_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
absccoreThe SUM action with label absccore calculates the following quantities:
 Quantity   
 Type   
 Description  
absccore
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=absccore_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. 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=abscsurfThe ALPHABETA action with label abscsurf calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf
scalar
the alpha beta CV
REFERENCEthe reference values for each of the torsional angles=0
NOPBC ignore the periodic boundary conditions when calculating distances
ATOMS1the atoms involved for each of the torsions you wish to calculate=@chi1-3the four atoms that are required to calculate the chi1 dihedral for residue 3. Click here for more information. 
ATOMS2the atoms involved for each of the torsions you wish to calculate=@chi1-6the four atoms that are required to calculate the chi1 dihedral for residue 6. Click here for more information. 
ATOMS3the atoms involved for each of the torsions you wish to calculate=@chi1-12the four atoms that are required to calculate the chi1 dihedral for residue 12. Click here for more information. 
ATOMS4the atoms involved for each of the torsions you wish to calculate=@chi1-13the four atoms that are required to calculate the chi1 dihedral for residue 13. Click here for more information. 
ATOMS5the atoms involved for each of the torsions you wish to calculate=@chi1-16the four atoms that are required to calculate the chi1 dihedral for residue 16. Click here for more information. 
ATOMS6the atoms involved for each of the torsions you wish to calculate=@chi1-19the four atoms that are required to calculate the chi1 dihedral for residue 19. Click here for more information. 
ATOMS7the atoms involved for each of the torsions you wish to calculate=@chi1-31the four atoms that are required to calculate the chi1 dihedral for residue 31. Click here for more information. 
ATOMS8the atoms involved for each of the torsions you wish to calculate=@chi1-34the four atoms that are required to calculate the chi1 dihedral for residue 34. Click here for more information. 
ATOMS9the atoms involved for each of the torsions you wish to calculate=@chi1-36the four atoms that are required to calculate the chi1 dihedral for residue 36. Click here for more information. 
ATOMS10the atoms involved for each of the torsions you wish to calculate=@chi1-38the four atoms that are required to calculate the chi1 dihedral for residue 38. Click here for more information. 
ATOMS11the atoms involved for each of the torsions you wish to calculate=@chi1-41the four atoms that are required to calculate the chi1 dihedral for residue 41. Click here for more information. 
ATOMS12the atoms involved for each of the torsions you wish to calculate=@chi1-44the four atoms that are required to calculate the chi1 dihedral for residue 44. Click here for more information. 
ATOMS13the atoms involved for each of the torsions you wish to calculate=@chi1-45the four atoms that are required to calculate the chi1 dihedral for residue 45. Click here for more information. 
ATOMS14the atoms involved for each of the torsions you wish to calculate=@chi1-47the four atoms that are required to calculate the chi1 dihedral for residue 47. Click here for more information. 
ATOMS15the atoms involved for each of the torsions you wish to calculate=@chi1-48the four atoms that are required to calculate the chi1 dihedral for residue 48. Click here for more information. 
ATOMS16the atoms involved for each of the torsions you wish to calculate=@chi1-50the four atoms that are required to calculate the chi1 dihedral for residue 50. Click here for more information. 
ATOMS17the atoms involved for each of the torsions you wish to calculate=@chi1-51the four atoms that are required to calculate the chi1 dihedral for residue 51. Click here for more information. 
ATOMS18the atoms involved for each of the torsions you wish to calculate=@chi1-53the four atoms that are required to calculate the chi1 dihedral for residue 53. Click here for more information. 
ATOMS19the atoms involved for each of the torsions you wish to calculate=@chi1-58the four atoms that are required to calculate the chi1 dihedral for residue 58. Click here for more information. 
ATOMS20the atoms involved for each of the torsions you wish to calculate=@chi1-59the four atoms that are required to calculate the chi1 dihedral for residue 59. Click here for more information. 
ATOMS21the atoms involved for each of the torsions you wish to calculate=@chi1-69the four atoms that are required to calculate the chi1 dihedral for residue 69. Click here for more information. 
ATOMS22the atoms involved for each of the torsions you wish to calculate=@chi1-74the four atoms that are required to calculate the chi1 dihedral for residue 74. Click here for more information. 
ATOMS23the atoms involved for each of the torsions you wish to calculate=@chi1-75the four atoms that are required to calculate the chi1 dihedral for residue 75. Click here for more information. 
ATOMS24the atoms involved for each of the torsions you wish to calculate=@chi1-76the four atoms that are required to calculate the chi1 dihedral for residue 76. Click here for more information. 
ATOMS25the atoms involved for each of the torsions you wish to calculate=@chi1-77the four atoms that are required to calculate the chi1 dihedral for residue 77. Click here for more information. 
ATOMS26the atoms involved for each of the torsions you wish to calculate=@chi1-81the four atoms that are required to calculate the chi1 dihedral for residue 81. Click here for more information. 
ATOMS27the atoms involved for each of the torsions you wish to calculate=@chi1-84the four atoms that are required to calculate the chi1 dihedral for residue 84. Click here for more information. 
ATOMS28the atoms involved for each of the torsions you wish to calculate=@chi1-91the four atoms that are required to calculate the chi1 dihedral for residue 91. Click here for more information. 
ATOMS29the atoms involved for each of the torsions you wish to calculate=@chi1-94the four atoms that are required to calculate the chi1 dihedral for residue 94. Click here for more information. 
ATOMS30the atoms involved for each of the torsions you wish to calculate=@chi1-96the four atoms that are required to calculate the chi1 dihedral for residue 96. Click here for more information. 
ATOMS31the atoms involved for each of the torsions you wish to calculate=@chi1-97the four atoms that are required to calculate the chi1 dihedral for residue 97. Click here for more information. 
ATOMS32the atoms involved for each of the torsions you wish to calculate=@chi1-98the four atoms that are required to calculate the chi1 dihedral for residue 98. Click here for more information. 
... ALPHABETA
# PLUMED interprets the command:
# ALPHABETA ...
# LABEL=abscsurf
# REFERENCE=0
# NOPBC
# ATOMS1=@chi1-3
# ATOMS2=@chi1-6
# ATOMS3=@chi1-12
# ATOMS4=@chi1-13
# ATOMS5=@chi1-16
# ATOMS6=@chi1-19
# ATOMS7=@chi1-31
# ATOMS8=@chi1-34
# ATOMS9=@chi1-36
# ATOMS10=@chi1-38
# ATOMS11=@chi1-41
# ATOMS12=@chi1-44
# ATOMS13=@chi1-45
# ATOMS14=@chi1-47
# ATOMS15=@chi1-48
# ATOMS16=@chi1-50
# ATOMS17=@chi1-51
# ATOMS18=@chi1-53
# ATOMS19=@chi1-58
# ATOMS20=@chi1-59
# ATOMS21=@chi1-69
# ATOMS22=@chi1-74
# ATOMS23=@chi1-75
# ATOMS24=@chi1-76
# ATOMS25=@chi1-77
# ATOMS26=@chi1-81
# ATOMS27=@chi1-84
# ATOMS28=@chi1-91
# ATOMS29=@chi1-94
# ATOMS30=@chi1-96
# ATOMS31=@chi1-97
# ATOMS32=@chi1-98
# ... ALPHABETA
# as follows (Click the red comment above to revert to the short version of the input):
abscsurf_torsionsThe TORSION action with label abscsurf_torsions calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf_torsions
vector
the TORSION for each set of specified atoms: TORSIONCalculate one or multiple torsional angles. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMS1the four atoms involved in the torsional angle=@chi1-3the four atoms that are required to calculate the chi1 dihedral for residue 3. Click here for more information.  ATOMS2the four atoms involved in the torsional angle=@chi1-6the four atoms that are required to calculate the chi1 dihedral for residue 6. Click here for more information.  ATOMS3the four atoms involved in the torsional angle=@chi1-12the four atoms that are required to calculate the chi1 dihedral for residue 12. Click here for more information.  ATOMS4the four atoms involved in the torsional angle=@chi1-13the four atoms that are required to calculate the chi1 dihedral for residue 13. Click here for more information.  ATOMS5the four atoms involved in the torsional angle=@chi1-16the four atoms that are required to calculate the chi1 dihedral for residue 16. Click here for more information.      # Action input conctinues with 27 further ATOMSn keywords, 
abscsurf_refThe CONSTANT action with label abscsurf_ref calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf_ref
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
abscsurf_coeffThe CONSTANT action with label abscsurf_coeff calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf_coeff
vector
the constant value that was read from the plumed input: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1
abscsurf_combThe COMBINE action with label abscsurf_comb calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf_comb
vector
the vector obtained by doing an element-wise application of a linear compbination to the input vectors: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=abscsurf_torsions,abscsurf_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abscsurf_cosThe CUSTOM action with label abscsurf_cos calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf_cos
vector
the vector obtained by doing an element-wise application of an arbitrary function to the input vectors: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=abscsurf_comb,abscsurf_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
abscsurfThe SUM action with label abscsurf calculates the following quantities:
 Quantity   
 Type   
 Description  
abscsurf
scalar
the sum of all the elements in the input vector: SUMCalculate the sum of the arguments More details ARGthe values input to this function=abscsurf_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
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=mmThe PBMETAD action with label mm calculates the following quantities:
 Quantity   
 Type   
 Description  
mm.bias
scalar
the instantaneous value of the bias potential
ARGthe labels of the scalars on which the bias will act=ab,abback,absccore,abscsurf
ADAPTIVEuse a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme=DIFF
SIGMAthe widths of the Gaussian hills=2000
SIGMA_MINthe lower bounds for the sigmas (in CV units) when using adaptive hills=0.1,0.12,0.12,0.12 
PACEthe frequency for hill addition, one for all biases=200 HEIGHTthe height of the Gaussian hills, one for all biases=0.5 BIASFACTORuse well tempered metadynamics with this bias factor, one for all biases=20 
GRID_MINthe lower bounds for the grid=9,0,0,0 GRID_MAXthe upper bounds for the grid=35,60,50,40 
INTERVAL_MINone dimensional lower limits, outside the limits the system will not feel the biasing force=11,10,10,0 INTERVAL_MAXone dimensional upper limits, outside the limits the system will not feel the biasing force=30,42,40,33 
WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
GRID_WSTRIDEfrequency for dumping the grid=10000
#GRID_RFILES=GRID.ab,GRID.abback,GRID.absccore,GRID.abscsurf
... PBMETAD

LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=ab,abback,absccore ATthe positions of the wall=11,10,10 KAPPAthe force constant for the wall=500,200,200
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=ab,abback,absccore ATthe positions of the wall=30,42,40 KAPPAthe force constant for the wall=500,200,200

# experimental data
meta_caThe CS2BACKBONE action with label meta_ca calculates the following quantities:
 Quantity   
 Type   
 Description  
meta_ca.ca-0-2
scalar
the calculated Ca carbon chemical shifts  This is the 0-2th of these quantities
meta_ca.ca-0-3
scalar
the calculated Ca carbon chemical shifts  This is the 0-3th of these quantities
meta_ca.ca-0-4
scalar
the calculated Ca carbon chemical shifts  This is the 0-4th of these quantities
meta_ca.ca-0-5
scalar
the calculated Ca carbon chemical shifts  This is the 0-5th of these quantities
meta_ca.ca-0-7
scalar
the calculated Ca carbon chemical shifts  This is the 0-7th of these quantities
meta_ca.ca-0-8
scalar
the calculated Ca carbon chemical shifts  This is the 0-8th of these quantities
meta_ca.ca-0-9
scalar
the calculated Ca carbon chemical shifts  This is the 0-9th of these quantities
meta_ca.ca-0-10
scalar
the calculated Ca carbon chemical shifts  This is the 0-10th of these quantities
meta_ca.ca-0-11
scalar
the calculated Ca carbon chemical shifts  This is the 0-11th of these quantities
meta_ca.ca-0-12
scalar
the calculated Ca carbon chemical shifts  This is the 0-12th of these quantities
meta_ca.ca-0-13
scalar
the calculated Ca carbon chemical shifts  This is the 0-13th of these quantities
meta_ca.ca-0-15
scalar
the calculated Ca carbon chemical shifts  This is the 0-15th of these quantities
meta_ca.ca-0-16
scalar
the calculated Ca carbon chemical shifts  This is the 0-16th of these quantities
meta_ca.ca-0-17
scalar
the calculated Ca carbon chemical shifts  This is the 0-17th of these quantities
meta_ca.ca-0-18
scalar
the calculated Ca carbon chemical shifts  This is the 0-18th of these quantities
meta_ca.ca-0-19
scalar
the calculated Ca carbon chemical shifts  This is the 0-19th of these quantities
meta_ca.ca-0-20
scalar
the calculated Ca carbon chemical shifts  This is the 0-20th of these quantities
meta_ca.ca-0-21
scalar
the calculated Ca carbon chemical shifts  This is the 0-21th of these quantities
meta_ca.ca-0-22
scalar
the calculated Ca carbon chemical shifts  This is the 0-22th of these quantities
meta_ca.ca-0-23
scalar
the calculated Ca carbon chemical shifts  This is the 0-23th of these quantities
meta_ca.ca-0-24
scalar
the calculated Ca carbon chemical shifts  This is the 0-24th of these quantities
meta_ca.ca-0-25
scalar
the calculated Ca carbon chemical shifts  This is the 0-25th of these quantities
meta_ca.ca-0-27
scalar
the calculated Ca carbon chemical shifts  This is the 0-27th of these quantities
meta_ca.ca-0-28
scalar
the calculated Ca carbon chemical shifts  This is the 0-28th of these quantities
meta_ca.ca-0-30
scalar
the calculated Ca carbon chemical shifts  This is the 0-30th of these quantities
meta_ca.ca-0-34
scalar
the calculated Ca carbon chemical shifts  This is the 0-34th of these quantities
meta_ca.ca-0-35
scalar
the calculated Ca carbon chemical shifts  This is the 0-35th of these quantities
meta_ca.ca-0-36
scalar
the calculated Ca carbon chemical shifts  This is the 0-36th of these quantities
meta_ca.ca-0-37
scalar
the calculated Ca carbon chemical shifts  This is the 0-37th of these quantities
meta_ca.ca-0-38
scalar
the calculated Ca carbon chemical shifts  This is the 0-38th of these quantities
meta_ca.ca-0-39
scalar
the calculated Ca carbon chemical shifts  This is the 0-39th of these quantities
meta_ca.ca-0-40
scalar
the calculated Ca carbon chemical shifts  This is the 0-40th of these quantities
meta_ca.ca-0-41
scalar
the calculated Ca carbon chemical shifts  This is the 0-41th of these quantities
meta_ca.ca-0-42
scalar
the calculated Ca carbon chemical shifts  This is the 0-42th of these quantities
meta_ca.ca-0-43
scalar
the calculated Ca carbon chemical shifts  This is the 0-43th of these quantities
meta_ca.ca-0-44
scalar
the calculated Ca carbon chemical shifts  This is the 0-44th of these quantities
meta_ca.ca-0-45
scalar
the calculated Ca carbon chemical shifts  This is the 0-45th of these quantities
meta_ca.ca-0-46
scalar
the calculated Ca carbon chemical shifts  This is the 0-46th of these quantities
meta_ca.ca-0-47
scalar
the calculated Ca carbon chemical shifts  This is the 0-47th of these quantities
meta_ca.ca-0-48
scalar
the calculated Ca carbon chemical shifts  This is the 0-48th of these quantities
meta_ca.ca-0-49
scalar
the calculated Ca carbon chemical shifts  This is the 0-49th of these quantities
meta_ca.ca-0-50
scalar
the calculated Ca carbon chemical shifts  This is the 0-50th of these quantities
meta_ca.ca-0-51
scalar
the calculated Ca carbon chemical shifts  This is the 0-51th of these quantities
meta_ca.ca-0-64
scalar
the calculated Ca carbon chemical shifts  This is the 0-64th of these quantities
meta_ca.ca-0-65
scalar
the calculated Ca carbon chemical shifts  This is the 0-65th of these quantities
meta_ca.ca-0-66
scalar
the calculated Ca carbon chemical shifts  This is the 0-66th of these quantities
meta_ca.ca-0-67
scalar
the calculated Ca carbon chemical shifts  This is the 0-67th of these quantities
meta_ca.ca-0-68
scalar
the calculated Ca carbon chemical shifts  This is the 0-68th of these quantities
meta_ca.ca-0-69
scalar
the calculated Ca carbon chemical shifts  This is the 0-69th of these quantities
meta_ca.ca-0-70
scalar
the calculated Ca carbon chemical shifts  This is the 0-70th of these quantities
meta_ca.ca-0-71
scalar
the calculated Ca carbon chemical shifts  This is the 0-71th of these quantities
meta_ca.ca-0-72
scalar
the calculated Ca carbon chemical shifts  This is the 0-72th of these quantities
meta_ca.ca-0-73
scalar
the calculated Ca carbon chemical shifts  This is the 0-73th of these quantities
meta_ca.ca-0-74
scalar
the calculated Ca carbon chemical shifts  This is the 0-74th of these quantities
meta_ca.ca-0-75
scalar
the calculated Ca carbon chemical shifts  This is the 0-75th of these quantities
meta_ca.ca-0-76
scalar
the calculated Ca carbon chemical shifts  This is the 0-76th of these quantities
meta_ca.ca-0-77
scalar
the calculated Ca carbon chemical shifts  This is the 0-77th of these quantities
meta_ca.ca-0-78
scalar
the calculated Ca carbon chemical shifts  This is the 0-78th of these quantities
meta_ca.ca-0-79
scalar
the calculated Ca carbon chemical shifts  This is the 0-79th of these quantities
meta_ca.ca-0-80
scalar
the calculated Ca carbon chemical shifts  This is the 0-80th of these quantities
meta_ca.ca-0-82
scalar
the calculated Ca carbon chemical shifts  This is the 0-82th of these quantities
meta_ca.ca-0-83
scalar
the calculated Ca carbon chemical shifts  This is the 0-83th of these quantities
meta_ca.ca-0-84
scalar
the calculated Ca carbon chemical shifts  This is the 0-84th of these quantities
meta_ca.ca-0-86
scalar
the calculated Ca carbon chemical shifts  This is the 0-86th of these quantities
meta_ca.ca-0-87
scalar
the calculated Ca carbon chemical shifts  This is the 0-87th of these quantities
meta_ca.ca-0-88
scalar
the calculated Ca carbon chemical shifts  This is the 0-88th of these quantities
meta_ca.ca-0-91
scalar
the calculated Ca carbon chemical shifts  This is the 0-91th of these quantities
meta_ca.ca-0-92
scalar
the calculated Ca carbon chemical shifts  This is the 0-92th of these quantities
meta_ca.ca-0-93
scalar
the calculated Ca carbon chemical shifts  This is the 0-93th of these quantities
meta_ca.ca-0-94
scalar
the calculated Ca carbon chemical shifts  This is the 0-94th of these quantities
meta_ca.ca-0-95
scalar
the calculated Ca carbon chemical shifts  This is the 0-95th of these quantities
meta_ca.ca-0-96
scalar
the calculated Ca carbon chemical shifts  This is the 0-96th of these quantities
meta_ca.ca-0-97
scalar
the calculated Ca carbon chemical shifts  This is the 0-97th of these quantities
meta_ca.ca-0-98
scalar
the calculated Ca carbon chemical shifts  This is the 0-98th of these quantities
meta_ca.ca-0-99
scalar
the calculated Ca carbon chemical shifts  This is the 0-99th of these quantities
meta_ca.score
scalar
the Metainference score
meta_ca.biasDer
scalar
derivatives with respect to the bias
meta_ca.weight
scalar
weights of the weighted average
meta_ca.neff
scalar
effective number of replicas
meta_ca.acceptSigma
scalar
MC acceptance for sigma values
meta_ca.sigmaMean
scalar
uncertainty in the mean estimate
meta_ca.sigma
scalar
uncertainty parameter
meta_ca.expca-0-2
scalar
the experimental Ca carbon chemical shifts  This is the 0-2th of these quantities
meta_ca.expca-0-3
scalar
the experimental Ca carbon chemical shifts  This is the 0-3th of these quantities
meta_ca.expca-0-4
scalar
the experimental Ca carbon chemical shifts  This is the 0-4th of these quantities
meta_ca.expca-0-5
scalar
the experimental Ca carbon chemical shifts  This is the 0-5th of these quantities
meta_ca.expca-0-7
scalar
the experimental Ca carbon chemical shifts  This is the 0-7th of these quantities
meta_ca.expca-0-8
scalar
the experimental Ca carbon chemical shifts  This is the 0-8th of these quantities
meta_ca.expca-0-9
scalar
the experimental Ca carbon chemical shifts  This is the 0-9th of these quantities
meta_ca.expca-0-10
scalar
the experimental Ca carbon chemical shifts  This is the 0-10th of these quantities
meta_ca.expca-0-11
scalar
the experimental Ca carbon chemical shifts  This is the 0-11th of these quantities
meta_ca.expca-0-12
scalar
the experimental Ca carbon chemical shifts  This is the 0-12th of these quantities
meta_ca.expca-0-13
scalar
the experimental Ca carbon chemical shifts  This is the 0-13th of these quantities
meta_ca.expca-0-15
scalar
the experimental Ca carbon chemical shifts  This is the 0-15th of these quantities
meta_ca.expca-0-16
scalar
the experimental Ca carbon chemical shifts  This is the 0-16th of these quantities
meta_ca.expca-0-17
scalar
the experimental Ca carbon chemical shifts  This is the 0-17th of these quantities
meta_ca.expca-0-18
scalar
the experimental Ca carbon chemical shifts  This is the 0-18th of these quantities
meta_ca.expca-0-19
scalar
the experimental Ca carbon chemical shifts  This is the 0-19th of these quantities
meta_ca.expca-0-20
scalar
the experimental Ca carbon chemical shifts  This is the 0-20th of these quantities
meta_ca.expca-0-21
scalar
the experimental Ca carbon chemical shifts  This is the 0-21th of these quantities
meta_ca.expca-0-22
scalar
the experimental Ca carbon chemical shifts  This is the 0-22th of these quantities
meta_ca.expca-0-23
scalar
the experimental Ca carbon chemical shifts  This is the 0-23th of these quantities
meta_ca.expca-0-24
scalar
the experimental Ca carbon chemical shifts  This is the 0-24th of these quantities
meta_ca.expca-0-25
scalar
the experimental Ca carbon chemical shifts  This is the 0-25th of these quantities
meta_ca.expca-0-27
scalar
the experimental Ca carbon chemical shifts  This is the 0-27th of these quantities
meta_ca.expca-0-28
scalar
the experimental Ca carbon chemical shifts  This is the 0-28th of these quantities
meta_ca.expca-0-30
scalar
the experimental Ca carbon chemical shifts  This is the 0-30th of these quantities
meta_ca.expca-0-34
scalar
the experimental Ca carbon chemical shifts  This is the 0-34th of these quantities
meta_ca.expca-0-35
scalar
the experimental Ca carbon chemical shifts  This is the 0-35th of these quantities
meta_ca.expca-0-36
scalar
the experimental Ca carbon chemical shifts  This is the 0-36th of these quantities
meta_ca.expca-0-37
scalar
the experimental Ca carbon chemical shifts  This is the 0-37th of these quantities
meta_ca.expca-0-38
scalar
the experimental Ca carbon chemical shifts  This is the 0-38th of these quantities
meta_ca.expca-0-39
scalar
the experimental Ca carbon chemical shifts  This is the 0-39th of these quantities
meta_ca.expca-0-40
scalar
the experimental Ca carbon chemical shifts  This is the 0-40th of these quantities
meta_ca.expca-0-41
scalar
the experimental Ca carbon chemical shifts  This is the 0-41th of these quantities
meta_ca.expca-0-42
scalar
the experimental Ca carbon chemical shifts  This is the 0-42th of these quantities
meta_ca.expca-0-43
scalar
the experimental Ca carbon chemical shifts  This is the 0-43th of these quantities
meta_ca.expca-0-44
scalar
the experimental Ca carbon chemical shifts  This is the 0-44th of these quantities
meta_ca.expca-0-45
scalar
the experimental Ca carbon chemical shifts  This is the 0-45th of these quantities
meta_ca.expca-0-46
scalar
the experimental Ca carbon chemical shifts  This is the 0-46th of these quantities
meta_ca.expca-0-47
scalar
the experimental Ca carbon chemical shifts  This is the 0-47th of these quantities
meta_ca.expca-0-48
scalar
the experimental Ca carbon chemical shifts  This is the 0-48th of these quantities
meta_ca.expca-0-49
scalar
the experimental Ca carbon chemical shifts  This is the 0-49th of these quantities
meta_ca.expca-0-50
scalar
the experimental Ca carbon chemical shifts  This is the 0-50th of these quantities
meta_ca.expca-0-51
scalar
the experimental Ca carbon chemical shifts  This is the 0-51th of these quantities
meta_ca.expca-0-64
scalar
the experimental Ca carbon chemical shifts  This is the 0-64th of these quantities
meta_ca.expca-0-65
scalar
the experimental Ca carbon chemical shifts  This is the 0-65th of these quantities
meta_ca.expca-0-66
scalar
the experimental Ca carbon chemical shifts  This is the 0-66th of these quantities
meta_ca.expca-0-67
scalar
the experimental Ca carbon chemical shifts  This is the 0-67th of these quantities
meta_ca.expca-0-68
scalar
the experimental Ca carbon chemical shifts  This is the 0-68th of these quantities
meta_ca.expca-0-69
scalar
the experimental Ca carbon chemical shifts  This is the 0-69th of these quantities
meta_ca.expca-0-70
scalar
the experimental Ca carbon chemical shifts  This is the 0-70th of these quantities
meta_ca.expca-0-71
scalar
the experimental Ca carbon chemical shifts  This is the 0-71th of these quantities
meta_ca.expca-0-72
scalar
the experimental Ca carbon chemical shifts  This is the 0-72th of these quantities
meta_ca.expca-0-73
scalar
the experimental Ca carbon chemical shifts  This is the 0-73th of these quantities
meta_ca.expca-0-74
scalar
the experimental Ca carbon chemical shifts  This is the 0-74th of these quantities
meta_ca.expca-0-75
scalar
the experimental Ca carbon chemical shifts  This is the 0-75th of these quantities
meta_ca.expca-0-76
scalar
the experimental Ca carbon chemical shifts  This is the 0-76th of these quantities
meta_ca.expca-0-77
scalar
the experimental Ca carbon chemical shifts  This is the 0-77th of these quantities
meta_ca.expca-0-78
scalar
the experimental Ca carbon chemical shifts  This is the 0-78th of these quantities
meta_ca.expca-0-79
scalar
the experimental Ca carbon chemical shifts  This is the 0-79th of these quantities
meta_ca.expca-0-80
scalar
the experimental Ca carbon chemical shifts  This is the 0-80th of these quantities
meta_ca.expca-0-82
scalar
the experimental Ca carbon chemical shifts  This is the 0-82th of these quantities
meta_ca.expca-0-83
scalar
the experimental Ca carbon chemical shifts  This is the 0-83th of these quantities
meta_ca.expca-0-84
scalar
the experimental Ca carbon chemical shifts  This is the 0-84th of these quantities
meta_ca.expca-0-86
scalar
the experimental Ca carbon chemical shifts  This is the 0-86th of these quantities
meta_ca.expca-0-87
scalar
the experimental Ca carbon chemical shifts  This is the 0-87th of these quantities
meta_ca.expca-0-88
scalar
the experimental Ca carbon chemical shifts  This is the 0-88th of these quantities
meta_ca.expca-0-91
scalar
the experimental Ca carbon chemical shifts  This is the 0-91th of these quantities
meta_ca.expca-0-92
scalar
the experimental Ca carbon chemical shifts  This is the 0-92th of these quantities
meta_ca.expca-0-93
scalar
the experimental Ca carbon chemical shifts  This is the 0-93th of these quantities
meta_ca.expca-0-94
scalar
the experimental Ca carbon chemical shifts  This is the 0-94th of these quantities
meta_ca.expca-0-95
scalar
the experimental Ca carbon chemical shifts  This is the 0-95th of these quantities
meta_ca.expca-0-96
scalar
the experimental Ca carbon chemical shifts  This is the 0-96th of these quantities
meta_ca.expca-0-97
scalar
the experimental Ca carbon chemical shifts  This is the 0-97th of these quantities
meta_ca.expca-0-98
scalar
the experimental Ca carbon chemical shifts  This is the 0-98th of these quantities
meta_ca.expca-0-99
scalar
the experimental Ca carbon chemical shifts  This is the 0-99th of these quantities: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_ca/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS
meta_ca: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_ca/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS  WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000 SIGMA0 initial value of the uncertainty parameter=1.0 NEIGH_FREQ Period in step for neighbor list update=20
meta_cbThe CS2BACKBONE action with label meta_cb calculates the following quantities:
 Quantity   
 Type   
 Description  
meta_cb.cb-0-4
scalar
the calculated Cb carbon chemical shifts  This is the 0-4th of these quantities
meta_cb.cb-0-5
scalar
the calculated Cb carbon chemical shifts  This is the 0-5th of these quantities
meta_cb.cb-0-7
scalar
the calculated Cb carbon chemical shifts  This is the 0-7th of these quantities
meta_cb.cb-0-10
scalar
the calculated Cb carbon chemical shifts  This is the 0-10th of these quantities
meta_cb.cb-0-11
scalar
the calculated Cb carbon chemical shifts  This is the 0-11th of these quantities
meta_cb.cb-0-12
scalar
the calculated Cb carbon chemical shifts  This is the 0-12th of these quantities
meta_cb.cb-0-13
scalar
the calculated Cb carbon chemical shifts  This is the 0-13th of these quantities
meta_cb.cb-0-16
scalar
the calculated Cb carbon chemical shifts  This is the 0-16th of these quantities
meta_cb.cb-0-17
scalar
the calculated Cb carbon chemical shifts  This is the 0-17th of these quantities
meta_cb.cb-0-18
scalar
the calculated Cb carbon chemical shifts  This is the 0-18th of these quantities
meta_cb.cb-0-20
scalar
the calculated Cb carbon chemical shifts  This is the 0-20th of these quantities
meta_cb.cb-0-21
scalar
the calculated Cb carbon chemical shifts  This is the 0-21th of these quantities
meta_cb.cb-0-22
scalar
the calculated Cb carbon chemical shifts  This is the 0-22th of these quantities
meta_cb.cb-0-23
scalar
the calculated Cb carbon chemical shifts  This is the 0-23th of these quantities
meta_cb.cb-0-24
scalar
the calculated Cb carbon chemical shifts  This is the 0-24th of these quantities
meta_cb.cb-0-25
scalar
the calculated Cb carbon chemical shifts  This is the 0-25th of these quantities
meta_cb.cb-0-27
scalar
the calculated Cb carbon chemical shifts  This is the 0-27th of these quantities
meta_cb.cb-0-28
scalar
the calculated Cb carbon chemical shifts  This is the 0-28th of these quantities
meta_cb.cb-0-29
scalar
the calculated Cb carbon chemical shifts  This is the 0-29th of these quantities
meta_cb.cb-0-34
scalar
the calculated Cb carbon chemical shifts  This is the 0-34th of these quantities
meta_cb.cb-0-35
scalar
the calculated Cb carbon chemical shifts  This is the 0-35th of these quantities
meta_cb.cb-0-37
scalar
the calculated Cb carbon chemical shifts  This is the 0-37th of these quantities
meta_cb.cb-0-38
scalar
the calculated Cb carbon chemical shifts  This is the 0-38th of these quantities
meta_cb.cb-0-39
scalar
the calculated Cb carbon chemical shifts  This is the 0-39th of these quantities
meta_cb.cb-0-40
scalar
the calculated Cb carbon chemical shifts  This is the 0-40th of these quantities
meta_cb.cb-0-41
scalar
the calculated Cb carbon chemical shifts  This is the 0-41th of these quantities
meta_cb.cb-0-42
scalar
the calculated Cb carbon chemical shifts  This is the 0-42th of these quantities
meta_cb.cb-0-43
scalar
the calculated Cb carbon chemical shifts  This is the 0-43th of these quantities
meta_cb.cb-0-45
scalar
the calculated Cb carbon chemical shifts  This is the 0-45th of these quantities
meta_cb.cb-0-46
scalar
the calculated Cb carbon chemical shifts  This is the 0-46th of these quantities
meta_cb.cb-0-48
scalar
the calculated Cb carbon chemical shifts  This is the 0-48th of these quantities
meta_cb.cb-0-49
scalar
the calculated Cb carbon chemical shifts  This is the 0-49th of these quantities
meta_cb.cb-0-50
scalar
the calculated Cb carbon chemical shifts  This is the 0-50th of these quantities
meta_cb.cb-0-51
scalar
the calculated Cb carbon chemical shifts  This is the 0-51th of these quantities
meta_cb.cb-0-64
scalar
the calculated Cb carbon chemical shifts  This is the 0-64th of these quantities
meta_cb.cb-0-65
scalar
the calculated Cb carbon chemical shifts  This is the 0-65th of these quantities
meta_cb.cb-0-66
scalar
the calculated Cb carbon chemical shifts  This is the 0-66th of these quantities
meta_cb.cb-0-67
scalar
the calculated Cb carbon chemical shifts  This is the 0-67th of these quantities
meta_cb.cb-0-68
scalar
the calculated Cb carbon chemical shifts  This is the 0-68th of these quantities
meta_cb.cb-0-69
scalar
the calculated Cb carbon chemical shifts  This is the 0-69th of these quantities
meta_cb.cb-0-70
scalar
the calculated Cb carbon chemical shifts  This is the 0-70th of these quantities
meta_cb.cb-0-71
scalar
the calculated Cb carbon chemical shifts  This is the 0-71th of these quantities
meta_cb.cb-0-72
scalar
the calculated Cb carbon chemical shifts  This is the 0-72th of these quantities
meta_cb.cb-0-74
scalar
the calculated Cb carbon chemical shifts  This is the 0-74th of these quantities
meta_cb.cb-0-75
scalar
the calculated Cb carbon chemical shifts  This is the 0-75th of these quantities
meta_cb.cb-0-76
scalar
the calculated Cb carbon chemical shifts  This is the 0-76th of these quantities
meta_cb.cb-0-77
scalar
the calculated Cb carbon chemical shifts  This is the 0-77th of these quantities
meta_cb.cb-0-78
scalar
the calculated Cb carbon chemical shifts  This is the 0-78th of these quantities
meta_cb.cb-0-79
scalar
the calculated Cb carbon chemical shifts  This is the 0-79th of these quantities
meta_cb.cb-0-80
scalar
the calculated Cb carbon chemical shifts  This is the 0-80th of these quantities
meta_cb.cb-0-82
scalar
the calculated Cb carbon chemical shifts  This is the 0-82th of these quantities
meta_cb.cb-0-83
scalar
the calculated Cb carbon chemical shifts  This is the 0-83th of these quantities
meta_cb.cb-0-84
scalar
the calculated Cb carbon chemical shifts  This is the 0-84th of these quantities
meta_cb.cb-0-86
scalar
the calculated Cb carbon chemical shifts  This is the 0-86th of these quantities
meta_cb.cb-0-87
scalar
the calculated Cb carbon chemical shifts  This is the 0-87th of these quantities
meta_cb.cb-0-88
scalar
the calculated Cb carbon chemical shifts  This is the 0-88th of these quantities
meta_cb.cb-0-92
scalar
the calculated Cb carbon chemical shifts  This is the 0-92th of these quantities
meta_cb.cb-0-94
scalar
the calculated Cb carbon chemical shifts  This is the 0-94th of these quantities
meta_cb.cb-0-95
scalar
the calculated Cb carbon chemical shifts  This is the 0-95th of these quantities
meta_cb.cb-0-96
scalar
the calculated Cb carbon chemical shifts  This is the 0-96th of these quantities
meta_cb.cb-0-97
scalar
the calculated Cb carbon chemical shifts  This is the 0-97th of these quantities
meta_cb.cb-0-98
scalar
the calculated Cb carbon chemical shifts  This is the 0-98th of these quantities
meta_cb.cb-0-99
scalar
the calculated Cb carbon chemical shifts  This is the 0-99th of these quantities
meta_cb.score
scalar
the Metainference score
meta_cb.biasDer
scalar
derivatives with respect to the bias
meta_cb.weight
scalar
weights of the weighted average
meta_cb.neff
scalar
effective number of replicas
meta_cb.acceptSigma
scalar
MC acceptance for sigma values
meta_cb.sigmaMean
scalar
uncertainty in the mean estimate
meta_cb.sigma
scalar
uncertainty parameter
meta_cb.expcb-0-4
scalar
the experimental Cb carbon chemical shifts  This is the 0-4th of these quantities
meta_cb.expcb-0-5
scalar
the experimental Cb carbon chemical shifts  This is the 0-5th of these quantities
meta_cb.expcb-0-7
scalar
the experimental Cb carbon chemical shifts  This is the 0-7th of these quantities
meta_cb.expcb-0-10
scalar
the experimental Cb carbon chemical shifts  This is the 0-10th of these quantities
meta_cb.expcb-0-11
scalar
the experimental Cb carbon chemical shifts  This is the 0-11th of these quantities
meta_cb.expcb-0-12
scalar
the experimental Cb carbon chemical shifts  This is the 0-12th of these quantities
meta_cb.expcb-0-13
scalar
the experimental Cb carbon chemical shifts  This is the 0-13th of these quantities
meta_cb.expcb-0-16
scalar
the experimental Cb carbon chemical shifts  This is the 0-16th of these quantities
meta_cb.expcb-0-17
scalar
the experimental Cb carbon chemical shifts  This is the 0-17th of these quantities
meta_cb.expcb-0-18
scalar
the experimental Cb carbon chemical shifts  This is the 0-18th of these quantities
meta_cb.expcb-0-20
scalar
the experimental Cb carbon chemical shifts  This is the 0-20th of these quantities
meta_cb.expcb-0-21
scalar
the experimental Cb carbon chemical shifts  This is the 0-21th of these quantities
meta_cb.expcb-0-22
scalar
the experimental Cb carbon chemical shifts  This is the 0-22th of these quantities
meta_cb.expcb-0-23
scalar
the experimental Cb carbon chemical shifts  This is the 0-23th of these quantities
meta_cb.expcb-0-24
scalar
the experimental Cb carbon chemical shifts  This is the 0-24th of these quantities
meta_cb.expcb-0-25
scalar
the experimental Cb carbon chemical shifts  This is the 0-25th of these quantities
meta_cb.expcb-0-27
scalar
the experimental Cb carbon chemical shifts  This is the 0-27th of these quantities
meta_cb.expcb-0-28
scalar
the experimental Cb carbon chemical shifts  This is the 0-28th of these quantities
meta_cb.expcb-0-29
scalar
the experimental Cb carbon chemical shifts  This is the 0-29th of these quantities
meta_cb.expcb-0-34
scalar
the experimental Cb carbon chemical shifts  This is the 0-34th of these quantities
meta_cb.expcb-0-35
scalar
the experimental Cb carbon chemical shifts  This is the 0-35th of these quantities
meta_cb.expcb-0-37
scalar
the experimental Cb carbon chemical shifts  This is the 0-37th of these quantities
meta_cb.expcb-0-38
scalar
the experimental Cb carbon chemical shifts  This is the 0-38th of these quantities
meta_cb.expcb-0-39
scalar
the experimental Cb carbon chemical shifts  This is the 0-39th of these quantities
meta_cb.expcb-0-40
scalar
the experimental Cb carbon chemical shifts  This is the 0-40th of these quantities
meta_cb.expcb-0-41
scalar
the experimental Cb carbon chemical shifts  This is the 0-41th of these quantities
meta_cb.expcb-0-42
scalar
the experimental Cb carbon chemical shifts  This is the 0-42th of these quantities
meta_cb.expcb-0-43
scalar
the experimental Cb carbon chemical shifts  This is the 0-43th of these quantities
meta_cb.expcb-0-45
scalar
the experimental Cb carbon chemical shifts  This is the 0-45th of these quantities
meta_cb.expcb-0-46
scalar
the experimental Cb carbon chemical shifts  This is the 0-46th of these quantities
meta_cb.expcb-0-48
scalar
the experimental Cb carbon chemical shifts  This is the 0-48th of these quantities
meta_cb.expcb-0-49
scalar
the experimental Cb carbon chemical shifts  This is the 0-49th of these quantities
meta_cb.expcb-0-50
scalar
the experimental Cb carbon chemical shifts  This is the 0-50th of these quantities
meta_cb.expcb-0-51
scalar
the experimental Cb carbon chemical shifts  This is the 0-51th of these quantities
meta_cb.expcb-0-64
scalar
the experimental Cb carbon chemical shifts  This is the 0-64th of these quantities
meta_cb.expcb-0-65
scalar
the experimental Cb carbon chemical shifts  This is the 0-65th of these quantities
meta_cb.expcb-0-66
scalar
the experimental Cb carbon chemical shifts  This is the 0-66th of these quantities
meta_cb.expcb-0-67
scalar
the experimental Cb carbon chemical shifts  This is the 0-67th of these quantities
meta_cb.expcb-0-68
scalar
the experimental Cb carbon chemical shifts  This is the 0-68th of these quantities
meta_cb.expcb-0-69
scalar
the experimental Cb carbon chemical shifts  This is the 0-69th of these quantities
meta_cb.expcb-0-70
scalar
the experimental Cb carbon chemical shifts  This is the 0-70th of these quantities
meta_cb.expcb-0-71
scalar
the experimental Cb carbon chemical shifts  This is the 0-71th of these quantities
meta_cb.expcb-0-72
scalar
the experimental Cb carbon chemical shifts  This is the 0-72th of these quantities
meta_cb.expcb-0-74
scalar
the experimental Cb carbon chemical shifts  This is the 0-74th of these quantities
meta_cb.expcb-0-75
scalar
the experimental Cb carbon chemical shifts  This is the 0-75th of these quantities
meta_cb.expcb-0-76
scalar
the experimental Cb carbon chemical shifts  This is the 0-76th of these quantities
meta_cb.expcb-0-77
scalar
the experimental Cb carbon chemical shifts  This is the 0-77th of these quantities
meta_cb.expcb-0-78
scalar
the experimental Cb carbon chemical shifts  This is the 0-78th of these quantities
meta_cb.expcb-0-79
scalar
the experimental Cb carbon chemical shifts  This is the 0-79th of these quantities
meta_cb.expcb-0-80
scalar
the experimental Cb carbon chemical shifts  This is the 0-80th of these quantities
meta_cb.expcb-0-82
scalar
the experimental Cb carbon chemical shifts  This is the 0-82th of these quantities
meta_cb.expcb-0-83
scalar
the experimental Cb carbon chemical shifts  This is the 0-83th of these quantities
meta_cb.expcb-0-84
scalar
the experimental Cb carbon chemical shifts  This is the 0-84th of these quantities
meta_cb.expcb-0-86
scalar
the experimental Cb carbon chemical shifts  This is the 0-86th of these quantities
meta_cb.expcb-0-87
scalar
the experimental Cb carbon chemical shifts  This is the 0-87th of these quantities
meta_cb.expcb-0-88
scalar
the experimental Cb carbon chemical shifts  This is the 0-88th of these quantities
meta_cb.expcb-0-92
scalar
the experimental Cb carbon chemical shifts  This is the 0-92th of these quantities
meta_cb.expcb-0-94
scalar
the experimental Cb carbon chemical shifts  This is the 0-94th of these quantities
meta_cb.expcb-0-95
scalar
the experimental Cb carbon chemical shifts  This is the 0-95th of these quantities
meta_cb.expcb-0-96
scalar
the experimental Cb carbon chemical shifts  This is the 0-96th of these quantities
meta_cb.expcb-0-97
scalar
the experimental Cb carbon chemical shifts  This is the 0-97th of these quantities
meta_cb.expcb-0-98
scalar
the experimental Cb carbon chemical shifts  This is the 0-98th of these quantities
meta_cb.expcb-0-99
scalar
the experimental Cb carbon chemical shifts  This is the 0-99th of these quantities: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_cb/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS
meta_cb: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_cb/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS  WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000 SIGMA0 initial value of the uncertainty parameter=1.0 NEIGH_FREQ Period in step for neighbor list update=20
meta_coThe CS2BACKBONE action with label meta_co calculates the following quantities:
 Quantity   
 Type   
 Description  
meta_co.co-0-2
scalar
the calculated C' carbon chemical shifts  This is the 0-2th of these quantities
meta_co.co-0-3
scalar
the calculated C' carbon chemical shifts  This is the 0-3th of these quantities
meta_co.co-0-4
scalar
the calculated C' carbon chemical shifts  This is the 0-4th of these quantities
meta_co.co-0-6
scalar
the calculated C' carbon chemical shifts  This is the 0-6th of these quantities
meta_co.co-0-7
scalar
the calculated C' carbon chemical shifts  This is the 0-7th of these quantities
meta_co.co-0-8
scalar
the calculated C' carbon chemical shifts  This is the 0-8th of these quantities
meta_co.co-0-9
scalar
the calculated C' carbon chemical shifts  This is the 0-9th of these quantities
meta_co.co-0-10
scalar
the calculated C' carbon chemical shifts  This is the 0-10th of these quantities
meta_co.co-0-11
scalar
the calculated C' carbon chemical shifts  This is the 0-11th of these quantities
meta_co.co-0-12
scalar
the calculated C' carbon chemical shifts  This is the 0-12th of these quantities
meta_co.co-0-13
scalar
the calculated C' carbon chemical shifts  This is the 0-13th of these quantities
meta_co.co-0-15
scalar
the calculated C' carbon chemical shifts  This is the 0-15th of these quantities
meta_co.co-0-16
scalar
the calculated C' carbon chemical shifts  This is the 0-16th of these quantities
meta_co.co-0-17
scalar
the calculated C' carbon chemical shifts  This is the 0-17th of these quantities
meta_co.co-0-18
scalar
the calculated C' carbon chemical shifts  This is the 0-18th of these quantities
meta_co.co-0-19
scalar
the calculated C' carbon chemical shifts  This is the 0-19th of these quantities
meta_co.co-0-20
scalar
the calculated C' carbon chemical shifts  This is the 0-20th of these quantities
meta_co.co-0-21
scalar
the calculated C' carbon chemical shifts  This is the 0-21th of these quantities
meta_co.co-0-22
scalar
the calculated C' carbon chemical shifts  This is the 0-22th of these quantities
meta_co.co-0-23
scalar
the calculated C' carbon chemical shifts  This is the 0-23th of these quantities
meta_co.co-0-24
scalar
the calculated C' carbon chemical shifts  This is the 0-24th of these quantities
meta_co.co-0-25
scalar
the calculated C' carbon chemical shifts  This is the 0-25th of these quantities
meta_co.co-0-27
scalar
the calculated C' carbon chemical shifts  This is the 0-27th of these quantities
meta_co.co-0-29
scalar
the calculated C' carbon chemical shifts  This is the 0-29th of these quantities
meta_co.co-0-34
scalar
the calculated C' carbon chemical shifts  This is the 0-34th of these quantities
meta_co.co-0-35
scalar
the calculated C' carbon chemical shifts  This is the 0-35th of these quantities
meta_co.co-0-36
scalar
the calculated C' carbon chemical shifts  This is the 0-36th of these quantities
meta_co.co-0-37
scalar
the calculated C' carbon chemical shifts  This is the 0-37th of these quantities
meta_co.co-0-38
scalar
the calculated C' carbon chemical shifts  This is the 0-38th of these quantities
meta_co.co-0-39
scalar
the calculated C' carbon chemical shifts  This is the 0-39th of these quantities
meta_co.co-0-40
scalar
the calculated C' carbon chemical shifts  This is the 0-40th of these quantities
meta_co.co-0-41
scalar
the calculated C' carbon chemical shifts  This is the 0-41th of these quantities
meta_co.co-0-42
scalar
the calculated C' carbon chemical shifts  This is the 0-42th of these quantities
meta_co.co-0-43
scalar
the calculated C' carbon chemical shifts  This is the 0-43th of these quantities
meta_co.co-0-44
scalar
the calculated C' carbon chemical shifts  This is the 0-44th of these quantities
meta_co.co-0-45
scalar
the calculated C' carbon chemical shifts  This is the 0-45th of these quantities
meta_co.co-0-46
scalar
the calculated C' carbon chemical shifts  This is the 0-46th of these quantities
meta_co.co-0-47
scalar
the calculated C' carbon chemical shifts  This is the 0-47th of these quantities
meta_co.co-0-48
scalar
the calculated C' carbon chemical shifts  This is the 0-48th of these quantities
meta_co.co-0-49
scalar
the calculated C' carbon chemical shifts  This is the 0-49th of these quantities
meta_co.co-0-50
scalar
the calculated C' carbon chemical shifts  This is the 0-50th of these quantities
meta_co.co-0-64
scalar
the calculated C' carbon chemical shifts  This is the 0-64th of these quantities
meta_co.co-0-65
scalar
the calculated C' carbon chemical shifts  This is the 0-65th of these quantities
meta_co.co-0-66
scalar
the calculated C' carbon chemical shifts  This is the 0-66th of these quantities
meta_co.co-0-67
scalar
the calculated C' carbon chemical shifts  This is the 0-67th of these quantities
meta_co.co-0-68
scalar
the calculated C' carbon chemical shifts  This is the 0-68th of these quantities
meta_co.co-0-69
scalar
the calculated C' carbon chemical shifts  This is the 0-69th of these quantities
meta_co.co-0-70
scalar
the calculated C' carbon chemical shifts  This is the 0-70th of these quantities
meta_co.co-0-71
scalar
the calculated C' carbon chemical shifts  This is the 0-71th of these quantities
meta_co.co-0-73
scalar
the calculated C' carbon chemical shifts  This is the 0-73th of these quantities
meta_co.co-0-74
scalar
the calculated C' carbon chemical shifts  This is the 0-74th of these quantities
meta_co.co-0-75
scalar
the calculated C' carbon chemical shifts  This is the 0-75th of these quantities
meta_co.co-0-76
scalar
the calculated C' carbon chemical shifts  This is the 0-76th of these quantities
meta_co.co-0-77
scalar
the calculated C' carbon chemical shifts  This is the 0-77th of these quantities
meta_co.co-0-78
scalar
the calculated C' carbon chemical shifts  This is the 0-78th of these quantities
meta_co.co-0-79
scalar
the calculated C' carbon chemical shifts  This is the 0-79th of these quantities
meta_co.co-0-80
scalar
the calculated C' carbon chemical shifts  This is the 0-80th of these quantities
meta_co.co-0-82
scalar
the calculated C' carbon chemical shifts  This is the 0-82th of these quantities
meta_co.co-0-83
scalar
the calculated C' carbon chemical shifts  This is the 0-83th of these quantities
meta_co.co-0-84
scalar
the calculated C' carbon chemical shifts  This is the 0-84th of these quantities
meta_co.co-0-86
scalar
the calculated C' carbon chemical shifts  This is the 0-86th of these quantities
meta_co.co-0-87
scalar
the calculated C' carbon chemical shifts  This is the 0-87th of these quantities
meta_co.co-0-91
scalar
the calculated C' carbon chemical shifts  This is the 0-91th of these quantities
meta_co.co-0-92
scalar
the calculated C' carbon chemical shifts  This is the 0-92th of these quantities
meta_co.co-0-93
scalar
the calculated C' carbon chemical shifts  This is the 0-93th of these quantities
meta_co.co-0-94
scalar
the calculated C' carbon chemical shifts  This is the 0-94th of these quantities
meta_co.co-0-95
scalar
the calculated C' carbon chemical shifts  This is the 0-95th of these quantities
meta_co.co-0-96
scalar
the calculated C' carbon chemical shifts  This is the 0-96th of these quantities
meta_co.co-0-97
scalar
the calculated C' carbon chemical shifts  This is the 0-97th of these quantities
meta_co.co-0-98
scalar
the calculated C' carbon chemical shifts  This is the 0-98th of these quantities
meta_co.co-0-99
scalar
the calculated C' carbon chemical shifts  This is the 0-99th of these quantities
meta_co.score
scalar
the Metainference score
meta_co.biasDer
scalar
derivatives with respect to the bias
meta_co.weight
scalar
weights of the weighted average
meta_co.neff
scalar
effective number of replicas
meta_co.acceptSigma
scalar
MC acceptance for sigma values
meta_co.sigmaMean
scalar
uncertainty in the mean estimate
meta_co.sigma
scalar
uncertainty parameter
meta_co.expco-0-2
scalar
the experimental C' carbon chemical shifts  This is the 0-2th of these quantities
meta_co.expco-0-3
scalar
the experimental C' carbon chemical shifts  This is the 0-3th of these quantities
meta_co.expco-0-4
scalar
the experimental C' carbon chemical shifts  This is the 0-4th of these quantities
meta_co.expco-0-6
scalar
the experimental C' carbon chemical shifts  This is the 0-6th of these quantities
meta_co.expco-0-7
scalar
the experimental C' carbon chemical shifts  This is the 0-7th of these quantities
meta_co.expco-0-8
scalar
the experimental C' carbon chemical shifts  This is the 0-8th of these quantities
meta_co.expco-0-9
scalar
the experimental C' carbon chemical shifts  This is the 0-9th of these quantities
meta_co.expco-0-10
scalar
the experimental C' carbon chemical shifts  This is the 0-10th of these quantities
meta_co.expco-0-11
scalar
the experimental C' carbon chemical shifts  This is the 0-11th of these quantities
meta_co.expco-0-12
scalar
the experimental C' carbon chemical shifts  This is the 0-12th of these quantities
meta_co.expco-0-13
scalar
the experimental C' carbon chemical shifts  This is the 0-13th of these quantities
meta_co.expco-0-15
scalar
the experimental C' carbon chemical shifts  This is the 0-15th of these quantities
meta_co.expco-0-16
scalar
the experimental C' carbon chemical shifts  This is the 0-16th of these quantities
meta_co.expco-0-17
scalar
the experimental C' carbon chemical shifts  This is the 0-17th of these quantities
meta_co.expco-0-18
scalar
the experimental C' carbon chemical shifts  This is the 0-18th of these quantities
meta_co.expco-0-19
scalar
the experimental C' carbon chemical shifts  This is the 0-19th of these quantities
meta_co.expco-0-20
scalar
the experimental C' carbon chemical shifts  This is the 0-20th of these quantities
meta_co.expco-0-21
scalar
the experimental C' carbon chemical shifts  This is the 0-21th of these quantities
meta_co.expco-0-22
scalar
the experimental C' carbon chemical shifts  This is the 0-22th of these quantities
meta_co.expco-0-23
scalar
the experimental C' carbon chemical shifts  This is the 0-23th of these quantities
meta_co.expco-0-24
scalar
the experimental C' carbon chemical shifts  This is the 0-24th of these quantities
meta_co.expco-0-25
scalar
the experimental C' carbon chemical shifts  This is the 0-25th of these quantities
meta_co.expco-0-27
scalar
the experimental C' carbon chemical shifts  This is the 0-27th of these quantities
meta_co.expco-0-29
scalar
the experimental C' carbon chemical shifts  This is the 0-29th of these quantities
meta_co.expco-0-34
scalar
the experimental C' carbon chemical shifts  This is the 0-34th of these quantities
meta_co.expco-0-35
scalar
the experimental C' carbon chemical shifts  This is the 0-35th of these quantities
meta_co.expco-0-36
scalar
the experimental C' carbon chemical shifts  This is the 0-36th of these quantities
meta_co.expco-0-37
scalar
the experimental C' carbon chemical shifts  This is the 0-37th of these quantities
meta_co.expco-0-38
scalar
the experimental C' carbon chemical shifts  This is the 0-38th of these quantities
meta_co.expco-0-39
scalar
the experimental C' carbon chemical shifts  This is the 0-39th of these quantities
meta_co.expco-0-40
scalar
the experimental C' carbon chemical shifts  This is the 0-40th of these quantities
meta_co.expco-0-41
scalar
the experimental C' carbon chemical shifts  This is the 0-41th of these quantities
meta_co.expco-0-42
scalar
the experimental C' carbon chemical shifts  This is the 0-42th of these quantities
meta_co.expco-0-43
scalar
the experimental C' carbon chemical shifts  This is the 0-43th of these quantities
meta_co.expco-0-44
scalar
the experimental C' carbon chemical shifts  This is the 0-44th of these quantities
meta_co.expco-0-45
scalar
the experimental C' carbon chemical shifts  This is the 0-45th of these quantities
meta_co.expco-0-46
scalar
the experimental C' carbon chemical shifts  This is the 0-46th of these quantities
meta_co.expco-0-47
scalar
the experimental C' carbon chemical shifts  This is the 0-47th of these quantities
meta_co.expco-0-48
scalar
the experimental C' carbon chemical shifts  This is the 0-48th of these quantities
meta_co.expco-0-49
scalar
the experimental C' carbon chemical shifts  This is the 0-49th of these quantities
meta_co.expco-0-50
scalar
the experimental C' carbon chemical shifts  This is the 0-50th of these quantities
meta_co.expco-0-64
scalar
the experimental C' carbon chemical shifts  This is the 0-64th of these quantities
meta_co.expco-0-65
scalar
the experimental C' carbon chemical shifts  This is the 0-65th of these quantities
meta_co.expco-0-66
scalar
the experimental C' carbon chemical shifts  This is the 0-66th of these quantities
meta_co.expco-0-67
scalar
the experimental C' carbon chemical shifts  This is the 0-67th of these quantities
meta_co.expco-0-68
scalar
the experimental C' carbon chemical shifts  This is the 0-68th of these quantities
meta_co.expco-0-69
scalar
the experimental C' carbon chemical shifts  This is the 0-69th of these quantities
meta_co.expco-0-70
scalar
the experimental C' carbon chemical shifts  This is the 0-70th of these quantities
meta_co.expco-0-71
scalar
the experimental C' carbon chemical shifts  This is the 0-71th of these quantities
meta_co.expco-0-73
scalar
the experimental C' carbon chemical shifts  This is the 0-73th of these quantities
meta_co.expco-0-74
scalar
the experimental C' carbon chemical shifts  This is the 0-74th of these quantities
meta_co.expco-0-75
scalar
the experimental C' carbon chemical shifts  This is the 0-75th of these quantities
meta_co.expco-0-76
scalar
the experimental C' carbon chemical shifts  This is the 0-76th of these quantities
meta_co.expco-0-77
scalar
the experimental C' carbon chemical shifts  This is the 0-77th of these quantities
meta_co.expco-0-78
scalar
the experimental C' carbon chemical shifts  This is the 0-78th of these quantities
meta_co.expco-0-79
scalar
the experimental C' carbon chemical shifts  This is the 0-79th of these quantities
meta_co.expco-0-80
scalar
the experimental C' carbon chemical shifts  This is the 0-80th of these quantities
meta_co.expco-0-82
scalar
the experimental C' carbon chemical shifts  This is the 0-82th of these quantities
meta_co.expco-0-83
scalar
the experimental C' carbon chemical shifts  This is the 0-83th of these quantities
meta_co.expco-0-84
scalar
the experimental C' carbon chemical shifts  This is the 0-84th of these quantities
meta_co.expco-0-86
scalar
the experimental C' carbon chemical shifts  This is the 0-86th of these quantities
meta_co.expco-0-87
scalar
the experimental C' carbon chemical shifts  This is the 0-87th of these quantities
meta_co.expco-0-91
scalar
the experimental C' carbon chemical shifts  This is the 0-91th of these quantities
meta_co.expco-0-92
scalar
the experimental C' carbon chemical shifts  This is the 0-92th of these quantities
meta_co.expco-0-93
scalar
the experimental C' carbon chemical shifts  This is the 0-93th of these quantities
meta_co.expco-0-94
scalar
the experimental C' carbon chemical shifts  This is the 0-94th of these quantities
meta_co.expco-0-95
scalar
the experimental C' carbon chemical shifts  This is the 0-95th of these quantities
meta_co.expco-0-96
scalar
the experimental C' carbon chemical shifts  This is the 0-96th of these quantities
meta_co.expco-0-97
scalar
the experimental C' carbon chemical shifts  This is the 0-97th of these quantities
meta_co.expco-0-98
scalar
the experimental C' carbon chemical shifts  This is the 0-98th of these quantities
meta_co.expco-0-99
scalar
the experimental C' carbon chemical shifts  This is the 0-99th of these quantities: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_co/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS
meta_co: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_co/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS  WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000 SIGMA0 initial value of the uncertainty parameter=1.0 NEIGH_FREQ Period in step for neighbor list update=20
meta_hnThe CS2BACKBONE action with label meta_hn calculates the following quantities:
 Quantity   
 Type   
 Description  
meta_hn.hn-0-3
scalar
the calculated H hydrogen chemical shifts  This is the 0-3th of these quantities
meta_hn.hn-0-4
scalar
the calculated H hydrogen chemical shifts  This is the 0-4th of these quantities
meta_hn.hn-0-5
scalar
the calculated H hydrogen chemical shifts  This is the 0-5th of these quantities
meta_hn.hn-0-7
scalar
the calculated H hydrogen chemical shifts  This is the 0-7th of these quantities
meta_hn.hn-0-8
scalar
the calculated H hydrogen chemical shifts  This is the 0-8th of these quantities
meta_hn.hn-0-9
scalar
the calculated H hydrogen chemical shifts  This is the 0-9th of these quantities
meta_hn.hn-0-10
scalar
the calculated H hydrogen chemical shifts  This is the 0-10th of these quantities
meta_hn.hn-0-11
scalar
the calculated H hydrogen chemical shifts  This is the 0-11th of these quantities
meta_hn.hn-0-12
scalar
the calculated H hydrogen chemical shifts  This is the 0-12th of these quantities
meta_hn.hn-0-13
scalar
the calculated H hydrogen chemical shifts  This is the 0-13th of these quantities
meta_hn.hn-0-16
scalar
the calculated H hydrogen chemical shifts  This is the 0-16th of these quantities
meta_hn.hn-0-17
scalar
the calculated H hydrogen chemical shifts  This is the 0-17th of these quantities
meta_hn.hn-0-18
scalar
the calculated H hydrogen chemical shifts  This is the 0-18th of these quantities
meta_hn.hn-0-19
scalar
the calculated H hydrogen chemical shifts  This is the 0-19th of these quantities
meta_hn.hn-0-20
scalar
the calculated H hydrogen chemical shifts  This is the 0-20th of these quantities
meta_hn.hn-0-21
scalar
the calculated H hydrogen chemical shifts  This is the 0-21th of these quantities
meta_hn.hn-0-22
scalar
the calculated H hydrogen chemical shifts  This is the 0-22th of these quantities
meta_hn.hn-0-23
scalar
the calculated H hydrogen chemical shifts  This is the 0-23th of these quantities
meta_hn.hn-0-24
scalar
the calculated H hydrogen chemical shifts  This is the 0-24th of these quantities
meta_hn.hn-0-25
scalar
the calculated H hydrogen chemical shifts  This is the 0-25th of these quantities
meta_hn.hn-0-27
scalar
the calculated H hydrogen chemical shifts  This is the 0-27th of these quantities
meta_hn.hn-0-28
scalar
the calculated H hydrogen chemical shifts  This is the 0-28th of these quantities
meta_hn.hn-0-30
scalar
the calculated H hydrogen chemical shifts  This is the 0-30th of these quantities
meta_hn.hn-0-34
scalar
the calculated H hydrogen chemical shifts  This is the 0-34th of these quantities
meta_hn.hn-0-35
scalar
the calculated H hydrogen chemical shifts  This is the 0-35th of these quantities
meta_hn.hn-0-36
scalar
the calculated H hydrogen chemical shifts  This is the 0-36th of these quantities
meta_hn.hn-0-37
scalar
the calculated H hydrogen chemical shifts  This is the 0-37th of these quantities
meta_hn.hn-0-38
scalar
the calculated H hydrogen chemical shifts  This is the 0-38th of these quantities
meta_hn.hn-0-39
scalar
the calculated H hydrogen chemical shifts  This is the 0-39th of these quantities
meta_hn.hn-0-40
scalar
the calculated H hydrogen chemical shifts  This is the 0-40th of these quantities
meta_hn.hn-0-41
scalar
the calculated H hydrogen chemical shifts  This is the 0-41th of these quantities
meta_hn.hn-0-42
scalar
the calculated H hydrogen chemical shifts  This is the 0-42th of these quantities
meta_hn.hn-0-43
scalar
the calculated H hydrogen chemical shifts  This is the 0-43th of these quantities
meta_hn.hn-0-44
scalar
the calculated H hydrogen chemical shifts  This is the 0-44th of these quantities
meta_hn.hn-0-45
scalar
the calculated H hydrogen chemical shifts  This is the 0-45th of these quantities
meta_hn.hn-0-46
scalar
the calculated H hydrogen chemical shifts  This is the 0-46th of these quantities
meta_hn.hn-0-47
scalar
the calculated H hydrogen chemical shifts  This is the 0-47th of these quantities
meta_hn.hn-0-48
scalar
the calculated H hydrogen chemical shifts  This is the 0-48th of these quantities
meta_hn.hn-0-49
scalar
the calculated H hydrogen chemical shifts  This is the 0-49th of these quantities
meta_hn.hn-0-50
scalar
the calculated H hydrogen chemical shifts  This is the 0-50th of these quantities
meta_hn.hn-0-51
scalar
the calculated H hydrogen chemical shifts  This is the 0-51th of these quantities
meta_hn.hn-0-65
scalar
the calculated H hydrogen chemical shifts  This is the 0-65th of these quantities
meta_hn.hn-0-66
scalar
the calculated H hydrogen chemical shifts  This is the 0-66th of these quantities
meta_hn.hn-0-67
scalar
the calculated H hydrogen chemical shifts  This is the 0-67th of these quantities
meta_hn.hn-0-68
scalar
the calculated H hydrogen chemical shifts  This is the 0-68th of these quantities
meta_hn.hn-0-69
scalar
the calculated H hydrogen chemical shifts  This is the 0-69th of these quantities
meta_hn.hn-0-70
scalar
the calculated H hydrogen chemical shifts  This is the 0-70th of these quantities
meta_hn.hn-0-71
scalar
the calculated H hydrogen chemical shifts  This is the 0-71th of these quantities
meta_hn.hn-0-72
scalar
the calculated H hydrogen chemical shifts  This is the 0-72th of these quantities
meta_hn.hn-0-74
scalar
the calculated H hydrogen chemical shifts  This is the 0-74th of these quantities
meta_hn.hn-0-75
scalar
the calculated H hydrogen chemical shifts  This is the 0-75th of these quantities
meta_hn.hn-0-76
scalar
the calculated H hydrogen chemical shifts  This is the 0-76th of these quantities
meta_hn.hn-0-77
scalar
the calculated H hydrogen chemical shifts  This is the 0-77th of these quantities
meta_hn.hn-0-78
scalar
the calculated H hydrogen chemical shifts  This is the 0-78th of these quantities
meta_hn.hn-0-79
scalar
the calculated H hydrogen chemical shifts  This is the 0-79th of these quantities
meta_hn.hn-0-80
scalar
the calculated H hydrogen chemical shifts  This is the 0-80th of these quantities
meta_hn.hn-0-82
scalar
the calculated H hydrogen chemical shifts  This is the 0-82th of these quantities
meta_hn.hn-0-83
scalar
the calculated H hydrogen chemical shifts  This is the 0-83th of these quantities
meta_hn.hn-0-84
scalar
the calculated H hydrogen chemical shifts  This is the 0-84th of these quantities
meta_hn.hn-0-86
scalar
the calculated H hydrogen chemical shifts  This is the 0-86th of these quantities
meta_hn.hn-0-87
scalar
the calculated H hydrogen chemical shifts  This is the 0-87th of these quantities
meta_hn.hn-0-88
scalar
the calculated H hydrogen chemical shifts  This is the 0-88th of these quantities
meta_hn.hn-0-92
scalar
the calculated H hydrogen chemical shifts  This is the 0-92th of these quantities
meta_hn.hn-0-93
scalar
the calculated H hydrogen chemical shifts  This is the 0-93th of these quantities
meta_hn.hn-0-94
scalar
the calculated H hydrogen chemical shifts  This is the 0-94th of these quantities
meta_hn.hn-0-95
scalar
the calculated H hydrogen chemical shifts  This is the 0-95th of these quantities
meta_hn.hn-0-96
scalar
the calculated H hydrogen chemical shifts  This is the 0-96th of these quantities
meta_hn.hn-0-97
scalar
the calculated H hydrogen chemical shifts  This is the 0-97th of these quantities
meta_hn.hn-0-98
scalar
the calculated H hydrogen chemical shifts  This is the 0-98th of these quantities
meta_hn.hn-0-99
scalar
the calculated H hydrogen chemical shifts  This is the 0-99th of these quantities
meta_hn.score
scalar
the Metainference score
meta_hn.biasDer
scalar
derivatives with respect to the bias
meta_hn.weight
scalar
weights of the weighted average
meta_hn.neff
scalar
effective number of replicas
meta_hn.acceptSigma
scalar
MC acceptance for sigma values
meta_hn.sigmaMean
scalar
uncertainty in the mean estimate
meta_hn.sigma
scalar
uncertainty parameter
meta_hn.exphn-0-3
scalar
the experimental H hydrogen chemical shifts  This is the 0-3th of these quantities
meta_hn.exphn-0-4
scalar
the experimental H hydrogen chemical shifts  This is the 0-4th of these quantities
meta_hn.exphn-0-5
scalar
the experimental H hydrogen chemical shifts  This is the 0-5th of these quantities
meta_hn.exphn-0-7
scalar
the experimental H hydrogen chemical shifts  This is the 0-7th of these quantities
meta_hn.exphn-0-8
scalar
the experimental H hydrogen chemical shifts  This is the 0-8th of these quantities
meta_hn.exphn-0-9
scalar
the experimental H hydrogen chemical shifts  This is the 0-9th of these quantities
meta_hn.exphn-0-10
scalar
the experimental H hydrogen chemical shifts  This is the 0-10th of these quantities
meta_hn.exphn-0-11
scalar
the experimental H hydrogen chemical shifts  This is the 0-11th of these quantities
meta_hn.exphn-0-12
scalar
the experimental H hydrogen chemical shifts  This is the 0-12th of these quantities
meta_hn.exphn-0-13
scalar
the experimental H hydrogen chemical shifts  This is the 0-13th of these quantities
meta_hn.exphn-0-16
scalar
the experimental H hydrogen chemical shifts  This is the 0-16th of these quantities
meta_hn.exphn-0-17
scalar
the experimental H hydrogen chemical shifts  This is the 0-17th of these quantities
meta_hn.exphn-0-18
scalar
the experimental H hydrogen chemical shifts  This is the 0-18th of these quantities
meta_hn.exphn-0-19
scalar
the experimental H hydrogen chemical shifts  This is the 0-19th of these quantities
meta_hn.exphn-0-20
scalar
the experimental H hydrogen chemical shifts  This is the 0-20th of these quantities
meta_hn.exphn-0-21
scalar
the experimental H hydrogen chemical shifts  This is the 0-21th of these quantities
meta_hn.exphn-0-22
scalar
the experimental H hydrogen chemical shifts  This is the 0-22th of these quantities
meta_hn.exphn-0-23
scalar
the experimental H hydrogen chemical shifts  This is the 0-23th of these quantities
meta_hn.exphn-0-24
scalar
the experimental H hydrogen chemical shifts  This is the 0-24th of these quantities
meta_hn.exphn-0-25
scalar
the experimental H hydrogen chemical shifts  This is the 0-25th of these quantities
meta_hn.exphn-0-27
scalar
the experimental H hydrogen chemical shifts  This is the 0-27th of these quantities
meta_hn.exphn-0-28
scalar
the experimental H hydrogen chemical shifts  This is the 0-28th of these quantities
meta_hn.exphn-0-30
scalar
the experimental H hydrogen chemical shifts  This is the 0-30th of these quantities
meta_hn.exphn-0-34
scalar
the experimental H hydrogen chemical shifts  This is the 0-34th of these quantities
meta_hn.exphn-0-35
scalar
the experimental H hydrogen chemical shifts  This is the 0-35th of these quantities
meta_hn.exphn-0-36
scalar
the experimental H hydrogen chemical shifts  This is the 0-36th of these quantities
meta_hn.exphn-0-37
scalar
the experimental H hydrogen chemical shifts  This is the 0-37th of these quantities
meta_hn.exphn-0-38
scalar
the experimental H hydrogen chemical shifts  This is the 0-38th of these quantities
meta_hn.exphn-0-39
scalar
the experimental H hydrogen chemical shifts  This is the 0-39th of these quantities
meta_hn.exphn-0-40
scalar
the experimental H hydrogen chemical shifts  This is the 0-40th of these quantities
meta_hn.exphn-0-41
scalar
the experimental H hydrogen chemical shifts  This is the 0-41th of these quantities
meta_hn.exphn-0-42
scalar
the experimental H hydrogen chemical shifts  This is the 0-42th of these quantities
meta_hn.exphn-0-43
scalar
the experimental H hydrogen chemical shifts  This is the 0-43th of these quantities
meta_hn.exphn-0-44
scalar
the experimental H hydrogen chemical shifts  This is the 0-44th of these quantities
meta_hn.exphn-0-45
scalar
the experimental H hydrogen chemical shifts  This is the 0-45th of these quantities
meta_hn.exphn-0-46
scalar
the experimental H hydrogen chemical shifts  This is the 0-46th of these quantities
meta_hn.exphn-0-47
scalar
the experimental H hydrogen chemical shifts  This is the 0-47th of these quantities
meta_hn.exphn-0-48
scalar
the experimental H hydrogen chemical shifts  This is the 0-48th of these quantities
meta_hn.exphn-0-49
scalar
the experimental H hydrogen chemical shifts  This is the 0-49th of these quantities
meta_hn.exphn-0-50
scalar
the experimental H hydrogen chemical shifts  This is the 0-50th of these quantities
meta_hn.exphn-0-51
scalar
the experimental H hydrogen chemical shifts  This is the 0-51th of these quantities
meta_hn.exphn-0-65
scalar
the experimental H hydrogen chemical shifts  This is the 0-65th of these quantities
meta_hn.exphn-0-66
scalar
the experimental H hydrogen chemical shifts  This is the 0-66th of these quantities
meta_hn.exphn-0-67
scalar
the experimental H hydrogen chemical shifts  This is the 0-67th of these quantities
meta_hn.exphn-0-68
scalar
the experimental H hydrogen chemical shifts  This is the 0-68th of these quantities
meta_hn.exphn-0-69
scalar
the experimental H hydrogen chemical shifts  This is the 0-69th of these quantities
meta_hn.exphn-0-70
scalar
the experimental H hydrogen chemical shifts  This is the 0-70th of these quantities
meta_hn.exphn-0-71
scalar
the experimental H hydrogen chemical shifts  This is the 0-71th of these quantities
meta_hn.exphn-0-72
scalar
the experimental H hydrogen chemical shifts  This is the 0-72th of these quantities
meta_hn.exphn-0-74
scalar
the experimental H hydrogen chemical shifts  This is the 0-74th of these quantities
meta_hn.exphn-0-75
scalar
the experimental H hydrogen chemical shifts  This is the 0-75th of these quantities
meta_hn.exphn-0-76
scalar
the experimental H hydrogen chemical shifts  This is the 0-76th of these quantities
meta_hn.exphn-0-77
scalar
the experimental H hydrogen chemical shifts  This is the 0-77th of these quantities
meta_hn.exphn-0-78
scalar
the experimental H hydrogen chemical shifts  This is the 0-78th of these quantities
meta_hn.exphn-0-79
scalar
the experimental H hydrogen chemical shifts  This is the 0-79th of these quantities
meta_hn.exphn-0-80
scalar
the experimental H hydrogen chemical shifts  This is the 0-80th of these quantities
meta_hn.exphn-0-82
scalar
the experimental H hydrogen chemical shifts  This is the 0-82th of these quantities
meta_hn.exphn-0-83
scalar
the experimental H hydrogen chemical shifts  This is the 0-83th of these quantities
meta_hn.exphn-0-84
scalar
the experimental H hydrogen chemical shifts  This is the 0-84th of these quantities
meta_hn.exphn-0-86
scalar
the experimental H hydrogen chemical shifts  This is the 0-86th of these quantities
meta_hn.exphn-0-87
scalar
the experimental H hydrogen chemical shifts  This is the 0-87th of these quantities
meta_hn.exphn-0-88
scalar
the experimental H hydrogen chemical shifts  This is the 0-88th of these quantities
meta_hn.exphn-0-92
scalar
the experimental H hydrogen chemical shifts  This is the 0-92th of these quantities
meta_hn.exphn-0-93
scalar
the experimental H hydrogen chemical shifts  This is the 0-93th of these quantities
meta_hn.exphn-0-94
scalar
the experimental H hydrogen chemical shifts  This is the 0-94th of these quantities
meta_hn.exphn-0-95
scalar
the experimental H hydrogen chemical shifts  This is the 0-95th of these quantities
meta_hn.exphn-0-96
scalar
the experimental H hydrogen chemical shifts  This is the 0-96th of these quantities
meta_hn.exphn-0-97
scalar
the experimental H hydrogen chemical shifts  This is the 0-97th of these quantities
meta_hn.exphn-0-98
scalar
the experimental H hydrogen chemical shifts  This is the 0-98th of these quantities
meta_hn.exphn-0-99
scalar
the experimental H hydrogen chemical shifts  This is the 0-99th of these quantities: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_hn/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS
meta_hn: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_hn/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS  WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000 SIGMA0 initial value of the uncertainty parameter=1.0 NEIGH_FREQ Period in step for neighbor list update=20
meta_nhThe CS2BACKBONE action with label meta_nh calculates the following quantities:
 Quantity   
 Type   
 Description  
meta_nh.nh-0-3
scalar
the calculated N nitrogen chemical shifts  This is the 0-3th of these quantities
meta_nh.nh-0-4
scalar
the calculated N nitrogen chemical shifts  This is the 0-4th of these quantities
meta_nh.nh-0-5
scalar
the calculated N nitrogen chemical shifts  This is the 0-5th of these quantities
meta_nh.nh-0-7
scalar
the calculated N nitrogen chemical shifts  This is the 0-7th of these quantities
meta_nh.nh-0-8
scalar
the calculated N nitrogen chemical shifts  This is the 0-8th of these quantities
meta_nh.nh-0-9
scalar
the calculated N nitrogen chemical shifts  This is the 0-9th of these quantities
meta_nh.nh-0-10
scalar
the calculated N nitrogen chemical shifts  This is the 0-10th of these quantities
meta_nh.nh-0-11
scalar
the calculated N nitrogen chemical shifts  This is the 0-11th of these quantities
meta_nh.nh-0-12
scalar
the calculated N nitrogen chemical shifts  This is the 0-12th of these quantities
meta_nh.nh-0-13
scalar
the calculated N nitrogen chemical shifts  This is the 0-13th of these quantities
meta_nh.nh-0-16
scalar
the calculated N nitrogen chemical shifts  This is the 0-16th of these quantities
meta_nh.nh-0-17
scalar
the calculated N nitrogen chemical shifts  This is the 0-17th of these quantities
meta_nh.nh-0-18
scalar
the calculated N nitrogen chemical shifts  This is the 0-18th of these quantities
meta_nh.nh-0-19
scalar
the calculated N nitrogen chemical shifts  This is the 0-19th of these quantities
meta_nh.nh-0-20
scalar
the calculated N nitrogen chemical shifts  This is the 0-20th of these quantities
meta_nh.nh-0-21
scalar
the calculated N nitrogen chemical shifts  This is the 0-21th of these quantities
meta_nh.nh-0-22
scalar
the calculated N nitrogen chemical shifts  This is the 0-22th of these quantities
meta_nh.nh-0-23
scalar
the calculated N nitrogen chemical shifts  This is the 0-23th of these quantities
meta_nh.nh-0-24
scalar
the calculated N nitrogen chemical shifts  This is the 0-24th of these quantities
meta_nh.nh-0-25
scalar
the calculated N nitrogen chemical shifts  This is the 0-25th of these quantities
meta_nh.nh-0-27
scalar
the calculated N nitrogen chemical shifts  This is the 0-27th of these quantities
meta_nh.nh-0-28
scalar
the calculated N nitrogen chemical shifts  This is the 0-28th of these quantities
meta_nh.nh-0-30
scalar
the calculated N nitrogen chemical shifts  This is the 0-30th of these quantities
meta_nh.nh-0-34
scalar
the calculated N nitrogen chemical shifts  This is the 0-34th of these quantities
meta_nh.nh-0-35
scalar
the calculated N nitrogen chemical shifts  This is the 0-35th of these quantities
meta_nh.nh-0-36
scalar
the calculated N nitrogen chemical shifts  This is the 0-36th of these quantities
meta_nh.nh-0-37
scalar
the calculated N nitrogen chemical shifts  This is the 0-37th of these quantities
meta_nh.nh-0-38
scalar
the calculated N nitrogen chemical shifts  This is the 0-38th of these quantities
meta_nh.nh-0-39
scalar
the calculated N nitrogen chemical shifts  This is the 0-39th of these quantities
meta_nh.nh-0-40
scalar
the calculated N nitrogen chemical shifts  This is the 0-40th of these quantities
meta_nh.nh-0-41
scalar
the calculated N nitrogen chemical shifts  This is the 0-41th of these quantities
meta_nh.nh-0-42
scalar
the calculated N nitrogen chemical shifts  This is the 0-42th of these quantities
meta_nh.nh-0-43
scalar
the calculated N nitrogen chemical shifts  This is the 0-43th of these quantities
meta_nh.nh-0-44
scalar
the calculated N nitrogen chemical shifts  This is the 0-44th of these quantities
meta_nh.nh-0-45
scalar
the calculated N nitrogen chemical shifts  This is the 0-45th of these quantities
meta_nh.nh-0-46
scalar
the calculated N nitrogen chemical shifts  This is the 0-46th of these quantities
meta_nh.nh-0-47
scalar
the calculated N nitrogen chemical shifts  This is the 0-47th of these quantities
meta_nh.nh-0-48
scalar
the calculated N nitrogen chemical shifts  This is the 0-48th of these quantities
meta_nh.nh-0-49
scalar
the calculated N nitrogen chemical shifts  This is the 0-49th of these quantities
meta_nh.nh-0-50
scalar
the calculated N nitrogen chemical shifts  This is the 0-50th of these quantities
meta_nh.nh-0-51
scalar
the calculated N nitrogen chemical shifts  This is the 0-51th of these quantities
meta_nh.nh-0-65
scalar
the calculated N nitrogen chemical shifts  This is the 0-65th of these quantities
meta_nh.nh-0-66
scalar
the calculated N nitrogen chemical shifts  This is the 0-66th of these quantities
meta_nh.nh-0-67
scalar
the calculated N nitrogen chemical shifts  This is the 0-67th of these quantities
meta_nh.nh-0-68
scalar
the calculated N nitrogen chemical shifts  This is the 0-68th of these quantities
meta_nh.nh-0-69
scalar
the calculated N nitrogen chemical shifts  This is the 0-69th of these quantities
meta_nh.nh-0-70
scalar
the calculated N nitrogen chemical shifts  This is the 0-70th of these quantities
meta_nh.nh-0-71
scalar
the calculated N nitrogen chemical shifts  This is the 0-71th of these quantities
meta_nh.nh-0-72
scalar
the calculated N nitrogen chemical shifts  This is the 0-72th of these quantities
meta_nh.nh-0-74
scalar
the calculated N nitrogen chemical shifts  This is the 0-74th of these quantities
meta_nh.nh-0-75
scalar
the calculated N nitrogen chemical shifts  This is the 0-75th of these quantities
meta_nh.nh-0-76
scalar
the calculated N nitrogen chemical shifts  This is the 0-76th of these quantities
meta_nh.nh-0-77
scalar
the calculated N nitrogen chemical shifts  This is the 0-77th of these quantities
meta_nh.nh-0-78
scalar
the calculated N nitrogen chemical shifts  This is the 0-78th of these quantities
meta_nh.nh-0-79
scalar
the calculated N nitrogen chemical shifts  This is the 0-79th of these quantities
meta_nh.nh-0-80
scalar
the calculated N nitrogen chemical shifts  This is the 0-80th of these quantities
meta_nh.nh-0-82
scalar
the calculated N nitrogen chemical shifts  This is the 0-82th of these quantities
meta_nh.nh-0-83
scalar
the calculated N nitrogen chemical shifts  This is the 0-83th of these quantities
meta_nh.nh-0-84
scalar
the calculated N nitrogen chemical shifts  This is the 0-84th of these quantities
meta_nh.nh-0-86
scalar
the calculated N nitrogen chemical shifts  This is the 0-86th of these quantities
meta_nh.nh-0-87
scalar
the calculated N nitrogen chemical shifts  This is the 0-87th of these quantities
meta_nh.nh-0-88
scalar
the calculated N nitrogen chemical shifts  This is the 0-88th of these quantities
meta_nh.nh-0-92
scalar
the calculated N nitrogen chemical shifts  This is the 0-92th of these quantities
meta_nh.nh-0-93
scalar
the calculated N nitrogen chemical shifts  This is the 0-93th of these quantities
meta_nh.nh-0-94
scalar
the calculated N nitrogen chemical shifts  This is the 0-94th of these quantities
meta_nh.nh-0-95
scalar
the calculated N nitrogen chemical shifts  This is the 0-95th of these quantities
meta_nh.nh-0-96
scalar
the calculated N nitrogen chemical shifts  This is the 0-96th of these quantities
meta_nh.nh-0-97
scalar
the calculated N nitrogen chemical shifts  This is the 0-97th of these quantities
meta_nh.nh-0-98
scalar
the calculated N nitrogen chemical shifts  This is the 0-98th of these quantities
meta_nh.nh-0-99
scalar
the calculated N nitrogen chemical shifts  This is the 0-99th of these quantities
meta_nh.score
scalar
the Metainference score
meta_nh.biasDer
scalar
derivatives with respect to the bias
meta_nh.weight
scalar
weights of the weighted average
meta_nh.neff
scalar
effective number of replicas
meta_nh.acceptSigma
scalar
MC acceptance for sigma values
meta_nh.sigmaMean
scalar
uncertainty in the mean estimate
meta_nh.sigma
scalar
uncertainty parameter
meta_nh.expnh-0-3
scalar
the experimental N nitrogen chemical shifts  This is the 0-3th of these quantities
meta_nh.expnh-0-4
scalar
the experimental N nitrogen chemical shifts  This is the 0-4th of these quantities
meta_nh.expnh-0-5
scalar
the experimental N nitrogen chemical shifts  This is the 0-5th of these quantities
meta_nh.expnh-0-7
scalar
the experimental N nitrogen chemical shifts  This is the 0-7th of these quantities
meta_nh.expnh-0-8
scalar
the experimental N nitrogen chemical shifts  This is the 0-8th of these quantities
meta_nh.expnh-0-9
scalar
the experimental N nitrogen chemical shifts  This is the 0-9th of these quantities
meta_nh.expnh-0-10
scalar
the experimental N nitrogen chemical shifts  This is the 0-10th of these quantities
meta_nh.expnh-0-11
scalar
the experimental N nitrogen chemical shifts  This is the 0-11th of these quantities
meta_nh.expnh-0-12
scalar
the experimental N nitrogen chemical shifts  This is the 0-12th of these quantities
meta_nh.expnh-0-13
scalar
the experimental N nitrogen chemical shifts  This is the 0-13th of these quantities
meta_nh.expnh-0-16
scalar
the experimental N nitrogen chemical shifts  This is the 0-16th of these quantities
meta_nh.expnh-0-17
scalar
the experimental N nitrogen chemical shifts  This is the 0-17th of these quantities
meta_nh.expnh-0-18
scalar
the experimental N nitrogen chemical shifts  This is the 0-18th of these quantities
meta_nh.expnh-0-19
scalar
the experimental N nitrogen chemical shifts  This is the 0-19th of these quantities
meta_nh.expnh-0-20
scalar
the experimental N nitrogen chemical shifts  This is the 0-20th of these quantities
meta_nh.expnh-0-21
scalar
the experimental N nitrogen chemical shifts  This is the 0-21th of these quantities
meta_nh.expnh-0-22
scalar
the experimental N nitrogen chemical shifts  This is the 0-22th of these quantities
meta_nh.expnh-0-23
scalar
the experimental N nitrogen chemical shifts  This is the 0-23th of these quantities
meta_nh.expnh-0-24
scalar
the experimental N nitrogen chemical shifts  This is the 0-24th of these quantities
meta_nh.expnh-0-25
scalar
the experimental N nitrogen chemical shifts  This is the 0-25th of these quantities
meta_nh.expnh-0-27
scalar
the experimental N nitrogen chemical shifts  This is the 0-27th of these quantities
meta_nh.expnh-0-28
scalar
the experimental N nitrogen chemical shifts  This is the 0-28th of these quantities
meta_nh.expnh-0-30
scalar
the experimental N nitrogen chemical shifts  This is the 0-30th of these quantities
meta_nh.expnh-0-34
scalar
the experimental N nitrogen chemical shifts  This is the 0-34th of these quantities
meta_nh.expnh-0-35
scalar
the experimental N nitrogen chemical shifts  This is the 0-35th of these quantities
meta_nh.expnh-0-36
scalar
the experimental N nitrogen chemical shifts  This is the 0-36th of these quantities
meta_nh.expnh-0-37
scalar
the experimental N nitrogen chemical shifts  This is the 0-37th of these quantities
meta_nh.expnh-0-38
scalar
the experimental N nitrogen chemical shifts  This is the 0-38th of these quantities
meta_nh.expnh-0-39
scalar
the experimental N nitrogen chemical shifts  This is the 0-39th of these quantities
meta_nh.expnh-0-40
scalar
the experimental N nitrogen chemical shifts  This is the 0-40th of these quantities
meta_nh.expnh-0-41
scalar
the experimental N nitrogen chemical shifts  This is the 0-41th of these quantities
meta_nh.expnh-0-42
scalar
the experimental N nitrogen chemical shifts  This is the 0-42th of these quantities
meta_nh.expnh-0-43
scalar
the experimental N nitrogen chemical shifts  This is the 0-43th of these quantities
meta_nh.expnh-0-44
scalar
the experimental N nitrogen chemical shifts  This is the 0-44th of these quantities
meta_nh.expnh-0-45
scalar
the experimental N nitrogen chemical shifts  This is the 0-45th of these quantities
meta_nh.expnh-0-46
scalar
the experimental N nitrogen chemical shifts  This is the 0-46th of these quantities
meta_nh.expnh-0-47
scalar
the experimental N nitrogen chemical shifts  This is the 0-47th of these quantities
meta_nh.expnh-0-48
scalar
the experimental N nitrogen chemical shifts  This is the 0-48th of these quantities
meta_nh.expnh-0-49
scalar
the experimental N nitrogen chemical shifts  This is the 0-49th of these quantities
meta_nh.expnh-0-50
scalar
the experimental N nitrogen chemical shifts  This is the 0-50th of these quantities
meta_nh.expnh-0-51
scalar
the experimental N nitrogen chemical shifts  This is the 0-51th of these quantities
meta_nh.expnh-0-65
scalar
the experimental N nitrogen chemical shifts  This is the 0-65th of these quantities
meta_nh.expnh-0-66
scalar
the experimental N nitrogen chemical shifts  This is the 0-66th of these quantities
meta_nh.expnh-0-67
scalar
the experimental N nitrogen chemical shifts  This is the 0-67th of these quantities
meta_nh.expnh-0-68
scalar
the experimental N nitrogen chemical shifts  This is the 0-68th of these quantities
meta_nh.expnh-0-69
scalar
the experimental N nitrogen chemical shifts  This is the 0-69th of these quantities
meta_nh.expnh-0-70
scalar
the experimental N nitrogen chemical shifts  This is the 0-70th of these quantities
meta_nh.expnh-0-71
scalar
the experimental N nitrogen chemical shifts  This is the 0-71th of these quantities
meta_nh.expnh-0-72
scalar
the experimental N nitrogen chemical shifts  This is the 0-72th of these quantities
meta_nh.expnh-0-74
scalar
the experimental N nitrogen chemical shifts  This is the 0-74th of these quantities
meta_nh.expnh-0-75
scalar
the experimental N nitrogen chemical shifts  This is the 0-75th of these quantities
meta_nh.expnh-0-76
scalar
the experimental N nitrogen chemical shifts  This is the 0-76th of these quantities
meta_nh.expnh-0-77
scalar
the experimental N nitrogen chemical shifts  This is the 0-77th of these quantities
meta_nh.expnh-0-78
scalar
the experimental N nitrogen chemical shifts  This is the 0-78th of these quantities
meta_nh.expnh-0-79
scalar
the experimental N nitrogen chemical shifts  This is the 0-79th of these quantities
meta_nh.expnh-0-80
scalar
the experimental N nitrogen chemical shifts  This is the 0-80th of these quantities
meta_nh.expnh-0-82
scalar
the experimental N nitrogen chemical shifts  This is the 0-82th of these quantities
meta_nh.expnh-0-83
scalar
the experimental N nitrogen chemical shifts  This is the 0-83th of these quantities
meta_nh.expnh-0-84
scalar
the experimental N nitrogen chemical shifts  This is the 0-84th of these quantities
meta_nh.expnh-0-86
scalar
the experimental N nitrogen chemical shifts  This is the 0-86th of these quantities
meta_nh.expnh-0-87
scalar
the experimental N nitrogen chemical shifts  This is the 0-87th of these quantities
meta_nh.expnh-0-88
scalar
the experimental N nitrogen chemical shifts  This is the 0-88th of these quantities
meta_nh.expnh-0-92
scalar
the experimental N nitrogen chemical shifts  This is the 0-92th of these quantities
meta_nh.expnh-0-93
scalar
the experimental N nitrogen chemical shifts  This is the 0-93th of these quantities
meta_nh.expnh-0-94
scalar
the experimental N nitrogen chemical shifts  This is the 0-94th of these quantities
meta_nh.expnh-0-95
scalar
the experimental N nitrogen chemical shifts  This is the 0-95th of these quantities
meta_nh.expnh-0-96
scalar
the experimental N nitrogen chemical shifts  This is the 0-96th of these quantities
meta_nh.expnh-0-97
scalar
the experimental N nitrogen chemical shifts  This is the 0-97th of these quantities
meta_nh.expnh-0-98
scalar
the experimental N nitrogen chemical shifts  This is the 0-98th of these quantities
meta_nh.expnh-0-99
scalar
the experimental N nitrogen chemical shifts  This is the 0-99th of these quantities: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action has hidden defaults. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_nh/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS
meta_nh: CS2BACKBONECalculates the backbone chemical shifts for a protein. This action uses the defaults shown here. More details ATOMSThe atoms to be included in the calculation, e=protein DATADIR The folder with the experimental chemical shifts=data_nh/ TEMPLATE A PDB file of the protein system=template.pdb NOPBC ignore the periodic boundary conditions when calculating distances DOSCORE activate metainference 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 ARGthe labels of the values from which the function is calculated=mm.bias REWEIGHT simple REWEIGHT using the ARG as energy SIGMA_MIN minimum value of the uncertainty parameter=0.01 SIGMA_MAX maximum value of the uncertainty parameter=10 NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=OUTLIERS  WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000 SIGMA0 initial value of the uncertainty parameter=1.0 NEIGH_FREQ Period in step for neighbor list update=20

BIASVALUETakes the value of one variable and use it as a bias More details ARGthe labels of the scalar/vector arguments whose values will be used as a bias on the system=meta_ca.score,meta_cb.score,meta_co.score,meta_hn.score,meta_nh.score

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=ab,abback,absccore,abscsurf,mm.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=200
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=meta_ca.score,meta_ca.biasDer,meta_ca.weight,meta_ca.acceptSigma,meta_ca.sigmaMean,meta_ca.sigma FILEthe name of the file on which to output these quantities=MI_CS_CA.dat STRIDE the frequency with which the quantities of interest should be output=5000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=meta_cb.score,meta_cb.biasDer,meta_cb.weight,meta_cb.acceptSigma,meta_cb.sigmaMean,meta_cb.sigma FILEthe name of the file on which to output these quantities=MI_CS_CB.dat STRIDE the frequency with which the quantities of interest should be output=5000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=meta_co.score,meta_co.biasDer,meta_co.weight,meta_co.acceptSigma,meta_co.sigmaMean,meta_co.sigma FILEthe name of the file on which to output these quantities=MI_CS_CO.dat STRIDE the frequency with which the quantities of interest should be output=5000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=meta_hn.score,meta_hn.biasDer,meta_hn.weight,meta_hn.acceptSigma,meta_hn.sigmaMean,meta_hn.sigma FILEthe name of the file on which to output these quantities=MI_CS_HN.dat STRIDE the frequency with which the quantities of interest should be output=5000
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=meta_nh.score,meta_nh.biasDer,meta_nh.weight,meta_nh.acceptSigma,meta_nh.sigmaMean,meta_nh.sigma FILEthe name of the file on which to output these quantities=MI_CS_NH.dat STRIDE the frequency with which the quantities of interest should be output=5000

FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=10000
ENDPLUMEDTerminate plumed input. More details