PLUMED: PLUMED is starting
PLUMED: Version: 2.10.2 (git: 0d1bc5f00) compiled on Nov  9 2026 at 12:39:37
PLUMED: Please cite these papers when using PLUMED [1][2]
PLUMED: For further information see the PLUMED web page at http://www.plumed.org
PLUMED: Root: /home/runner/opt/lib/plumed
PLUMED: LibraryPath: /home/runner/opt/lib/libplumedKernel.so
PLUMED: For installed feature, see /home/runner/opt/lib/plumed/src/config/config.txt
PLUMED: Molecular dynamics engine: driver
PLUMED: Precision of reals: 8
PLUMED: Running over 1 node
PLUMED: Number of threads: 1
PLUMED: Cache line size: 512
PLUMED: Number of atoms: 100000
PLUMED: File suffix: 
PLUMED: FILE: plumed.dat
PLUMED: Action UNITS
PLUMED:   with label @0
PLUMED:   length: A = 0.1 nm
PLUMED:   energy: kj/mol
PLUMED:   time: ps
PLUMED:   charge: e
PLUMED:   mass: amu
PLUMED:   using physical units
PLUMED:   inside PLUMED, Boltzmann constant is 0.00831446
PLUMED: Action INCLUDE
PLUMED:   with label @1
PLUMED: FILE: ../refs/monitor.dat
PLUMED: Action UNITS
PLUMED:   with label @1
PLUMED:   length: A = 0.1 nm
PLUMED:   energy: kj/mol
PLUMED:   time: ps
PLUMED:   charge: e
PLUMED:   mass: amu
PLUMED:   using physical units
PLUMED:   inside PLUMED, Boltzmann constant is 0.00831446
PLUMED: Action GROUP
PLUMED:   with label gFL
PLUMED:   list of atoms:
PLUMED:  1089 1108 1120 1136 1155 1162 1181 1195
PLUMED: Action GROUP
PLUMED:   with label gML
PLUMED:   list of atoms:
PLUMED:  2171 2183 2197 2204 2226 2236 2247 2254 2270 2282 2303
PLUMED: Action GROUP
PLUMED:   with label gLR
PLUMED:   list of atoms:
PLUMED:  4654 4666 4673 4695 4714 4736 4753 4768
PLUMED: Action COM
PLUMED:   with label COM_FL
PLUMED:   added component to this action:  COM_FL.x 
PLUMED:   added component to this action:  COM_FL.y 
PLUMED:   added component to this action:  COM_FL.z 
PLUMED:   added component to this action:  COM_FL.mass 
PLUMED:   added component to this action:  COM_FL.charge 
PLUMED:   of atoms:
PLUMED:  1089 1108 1120 1136 1155 1162 1181 1195
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label COM_ML
PLUMED:   added component to this action:  COM_ML.x 
PLUMED:   added component to this action:  COM_ML.y 
PLUMED:   added component to this action:  COM_ML.z 
PLUMED:   added component to this action:  COM_ML.mass 
PLUMED:   added component to this action:  COM_ML.charge 
PLUMED:   of atoms:
PLUMED:  2171 2183 2197 2204 2226 2236 2247 2254 2270 2282 2303
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label COM_LR
PLUMED:   added component to this action:  COM_LR.x 
PLUMED:   added component to this action:  COM_LR.y 
PLUMED:   added component to this action:  COM_LR.z 
PLUMED:   added component to this action:  COM_LR.mass 
PLUMED:   added component to this action:  COM_LR.charge 
PLUMED:   of atoms:
PLUMED:  4654 4666 4673 4695 4714 4736 4753 4768
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action DISTANCE
PLUMED:   with label d_FL_LR
PLUMED:   between atoms 100001 100003
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label d_FL_ML
PLUMED:   between atoms 100001 100002
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label d_ML_LR
PLUMED:   between atoms 100002 100003
PLUMED:   without periodic boundary conditions
PLUMED: Action COM
PLUMED:   with label SC_THR6
PLUMED:   added component to this action:  SC_THR6.x 
PLUMED:   added component to this action:  SC_THR6.y 
PLUMED:   added component to this action:  SC_THR6.z 
PLUMED:   added component to this action:  SC_THR6.mass 
PLUMED:   added component to this action:  SC_THR6.charge 
PLUMED:   of atoms:
PLUMED:  72 74 76
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG7
PLUMED:   added component to this action:  SC_ARG7.x 
PLUMED:   added component to this action:  SC_ARG7.y 
PLUMED:   added component to this action:  SC_ARG7.z 
PLUMED:   added component to this action:  SC_ARG7.mass 
PLUMED:   added component to this action:  SC_ARG7.charge 
PLUMED:   of atoms:
PLUMED:  86 89 92 95 97 98 101
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_VAL8
PLUMED:   added component to this action:  SC_VAL8.x 
PLUMED:   added component to this action:  SC_VAL8.y 
PLUMED:   added component to this action:  SC_VAL8.z 
PLUMED:   added component to this action:  SC_VAL8.mass 
PLUMED:   added component to this action:  SC_VAL8.charge 
PLUMED:   of atoms:
PLUMED:  110 112 116
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS10
PLUMED:   added component to this action:  SC_LYS10.x 
PLUMED:   added component to this action:  SC_LYS10.y 
PLUMED:   added component to this action:  SC_LYS10.z 
PLUMED:   added component to this action:  SC_LYS10.mass 
PLUMED:   added component to this action:  SC_LYS10.charge 
PLUMED:   of atoms:
PLUMED:  146 149 152 155 158
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_TYR21
PLUMED:   added component to this action:  SC_TYR21.x 
PLUMED:   added component to this action:  SC_TYR21.y 
PLUMED:   added component to this action:  SC_TYR21.z 
PLUMED:   added component to this action:  SC_TYR21.mass 
PLUMED:   added component to this action:  SC_TYR21.charge 
PLUMED:   of atoms:
PLUMED:  317 320 321 323 325 326 328 330
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG25
PLUMED:   added component to this action:  SC_ARG25.x 
PLUMED:   added component to this action:  SC_ARG25.y 
PLUMED:   added component to this action:  SC_ARG25.z 
PLUMED:   added component to this action:  SC_ARG25.mass 
PLUMED:   added component to this action:  SC_ARG25.charge 
PLUMED:   of atoms:
PLUMED:  386 389 392 395 397 398 401
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP26
PLUMED:   added component to this action:  SC_ASP26.x 
PLUMED:   added component to this action:  SC_ASP26.y 
PLUMED:   added component to this action:  SC_ASP26.z 
PLUMED:   added component to this action:  SC_ASP26.mass 
PLUMED:   added component to this action:  SC_ASP26.charge 
PLUMED:   of atoms:
PLUMED:  410 413 414 415
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP29
PLUMED:   added component to this action:  SC_ASP29.x 
PLUMED:   added component to this action:  SC_ASP29.y 
PLUMED:   added component to this action:  SC_ASP29.z 
PLUMED:   added component to this action:  SC_ASP29.mass 
PLUMED:   added component to this action:  SC_ASP29.charge 
PLUMED:   of atoms:
PLUMED:  458 461 462 463
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU42
PLUMED:   added component to this action:  SC_LEU42.x 
PLUMED:   added component to this action:  SC_LEU42.y 
PLUMED:   added component to this action:  SC_LEU42.z 
PLUMED:   added component to this action:  SC_LEU42.mass 
PLUMED:   added component to this action:  SC_LEU42.charge 
PLUMED:   of atoms:
PLUMED:  646 649 651 655
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_TYR47
PLUMED:   added component to this action:  SC_TYR47.x 
PLUMED:   added component to this action:  SC_TYR47.y 
PLUMED:   added component to this action:  SC_TYR47.z 
PLUMED:   added component to this action:  SC_TYR47.mass 
PLUMED:   added component to this action:  SC_TYR47.charge 
PLUMED:   of atoms:
PLUMED:  722 725 726 728 730 731 733 735
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG52
PLUMED:   added component to this action:  SC_ARG52.x 
PLUMED:   added component to this action:  SC_ARG52.y 
PLUMED:   added component to this action:  SC_ARG52.z 
PLUMED:   added component to this action:  SC_ARG52.mass 
PLUMED:   added component to this action:  SC_ARG52.charge 
PLUMED:   of atoms:
PLUMED:  823 826 829 832 834 835 838
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_VAL55
PLUMED:   added component to this action:  SC_VAL55.x 
PLUMED:   added component to this action:  SC_VAL55.y 
PLUMED:   added component to this action:  SC_VAL55.z 
PLUMED:   added component to this action:  SC_VAL55.mass 
PLUMED:   added component to this action:  SC_VAL55.charge 
PLUMED:   of atoms:
PLUMED:  884 886 890
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG62
PLUMED:   added component to this action:  SC_ARG62.x 
PLUMED:   added component to this action:  SC_ARG62.y 
PLUMED:   added component to this action:  SC_ARG62.z 
PLUMED:   added component to this action:  SC_ARG62.mass 
PLUMED:   added component to this action:  SC_ARG62.charge 
PLUMED:   of atoms:
PLUMED:  988 991 994 997 999 1000 1003
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_TYR63
PLUMED:   added component to this action:  SC_TYR63.x 
PLUMED:   added component to this action:  SC_TYR63.y 
PLUMED:   added component to this action:  SC_TYR63.z 
PLUMED:   added component to this action:  SC_TYR63.mass 
PLUMED:   added component to this action:  SC_TYR63.charge 
PLUMED:   of atoms:
PLUMED:  1012 1015 1016 1018 1020 1021 1023 1025
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLY64
PLUMED:   added component to this action:  SC_GLY64.x 
PLUMED:   added component to this action:  SC_GLY64.y 
PLUMED:   added component to this action:  SC_GLY64.z 
PLUMED:   added component to this action:  SC_GLY64.mass 
PLUMED:   added component to this action:  SC_GLY64.charge 
PLUMED:   of atoms:
PLUMED:  1031
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLU66
PLUMED:   added component to this action:  SC_GLU66.x 
PLUMED:   added component to this action:  SC_GLU66.y 
PLUMED:   added component to this action:  SC_GLU66.z 
PLUMED:   added component to this action:  SC_GLU66.mass 
PLUMED:   added component to this action:  SC_GLU66.charge 
PLUMED:   of atoms:
PLUMED:  1064 1067 1070 1071 1072
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP67
PLUMED:   added component to this action:  SC_ASP67.x 
PLUMED:   added component to this action:  SC_ASP67.y 
PLUMED:   added component to this action:  SC_ASP67.z 
PLUMED:   added component to this action:  SC_ASP67.mass 
PLUMED:   added component to this action:  SC_ASP67.charge 
PLUMED:   of atoms:
PLUMED:  1079 1082 1083 1084
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP69
PLUMED:   added component to this action:  SC_ASP69.x 
PLUMED:   added component to this action:  SC_ASP69.y 
PLUMED:   added component to this action:  SC_ASP69.z 
PLUMED:   added component to this action:  SC_ASP69.mass 
PLUMED:   added component to this action:  SC_ASP69.charge 
PLUMED:   of atoms:
PLUMED:  1110 1113 1114 1115
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLY72
PLUMED:   added component to this action:  SC_GLY72.x 
PLUMED:   added component to this action:  SC_GLY72.y 
PLUMED:   added component to this action:  SC_GLY72.z 
PLUMED:   added component to this action:  SC_GLY72.mass 
PLUMED:   added component to this action:  SC_GLY72.charge 
PLUMED:   of atoms:
PLUMED:  1155
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR74
PLUMED:   added component to this action:  SC_THR74.x 
PLUMED:   added component to this action:  SC_THR74.y 
PLUMED:   added component to this action:  SC_THR74.z 
PLUMED:   added component to this action:  SC_THR74.mass 
PLUMED:   added component to this action:  SC_THR74.charge 
PLUMED:   of atoms:
PLUMED:  1183 1185 1187
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG76
PLUMED:   added component to this action:  SC_ARG76.x 
PLUMED:   added component to this action:  SC_ARG76.y 
PLUMED:   added component to this action:  SC_ARG76.z 
PLUMED:   added component to this action:  SC_ARG76.mass 
PLUMED:   added component to this action:  SC_ARG76.charge 
PLUMED:   of atoms:
PLUMED:  1217 1220 1223 1226 1228 1229 1232
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS77
PLUMED:   added component to this action:  SC_LYS77.x 
PLUMED:   added component to this action:  SC_LYS77.y 
PLUMED:   added component to this action:  SC_LYS77.z 
PLUMED:   added component to this action:  SC_LYS77.mass 
PLUMED:   added component to this action:  SC_LYS77.charge 
PLUMED:   of atoms:
PLUMED:  1241 1244 1247 1250 1253
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLN85
PLUMED:   added component to this action:  SC_GLN85.x 
PLUMED:   added component to this action:  SC_GLN85.y 
PLUMED:   added component to this action:  SC_GLN85.z 
PLUMED:   added component to this action:  SC_GLN85.mass 
PLUMED:   added component to this action:  SC_GLN85.charge 
PLUMED:   of atoms:
PLUMED:  1370 1373 1376 1377 1378
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU100
PLUMED:   added component to this action:  SC_LEU100.x 
PLUMED:   added component to this action:  SC_LEU100.y 
PLUMED:   added component to this action:  SC_LEU100.z 
PLUMED:   added component to this action:  SC_LEU100.mass 
PLUMED:   added component to this action:  SC_LEU100.charge 
PLUMED:   of atoms:
PLUMED:  1612 1615 1617 1621
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS106
PLUMED:   added component to this action:  SC_LYS106.x 
PLUMED:   added component to this action:  SC_LYS106.y 
PLUMED:   added component to this action:  SC_LYS106.z 
PLUMED:   added component to this action:  SC_LYS106.mass 
PLUMED:   added component to this action:  SC_LYS106.charge 
PLUMED:   of atoms:
PLUMED:  1725 1728 1731 1734 1737
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_SER126
PLUMED:   added component to this action:  SC_SER126.x 
PLUMED:   added component to this action:  SC_SER126.y 
PLUMED:   added component to this action:  SC_SER126.z 
PLUMED:   added component to this action:  SC_SER126.mass 
PLUMED:   added component to this action:  SC_SER126.charge 
PLUMED:   of atoms:
PLUMED:  2046 2049
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR128
PLUMED:   added component to this action:  SC_THR128.x 
PLUMED:   added component to this action:  SC_THR128.y 
PLUMED:   added component to this action:  SC_THR128.z 
PLUMED:   added component to this action:  SC_THR128.mass 
PLUMED:   added component to this action:  SC_THR128.charge 
PLUMED:   of atoms:
PLUMED:  2073 2075 2077
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLN130
PLUMED:   added component to this action:  SC_GLN130.x 
PLUMED:   added component to this action:  SC_GLN130.y 
PLUMED:   added component to this action:  SC_GLN130.z 
PLUMED:   added component to this action:  SC_GLN130.mass 
PLUMED:   added component to this action:  SC_GLN130.charge 
PLUMED:   of atoms:
PLUMED:  2106 2109 2112 2113 2114
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_PRO131
PLUMED:   added component to this action:  SC_PRO131.x 
PLUMED:   added component to this action:  SC_PRO131.y 
PLUMED:   added component to this action:  SC_PRO131.z 
PLUMED:   added component to this action:  SC_PRO131.mass 
PLUMED:   added component to this action:  SC_PRO131.charge 
PLUMED:   of atoms:
PLUMED:  2120 2125 2128
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR136
PLUMED:   added component to this action:  SC_THR136.x 
PLUMED:   added component to this action:  SC_THR136.y 
PLUMED:   added component to this action:  SC_THR136.z 
PLUMED:   added component to this action:  SC_THR136.mass 
PLUMED:   added component to this action:  SC_THR136.charge 
PLUMED:   of atoms:
PLUMED:  2185 2187 2189
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS138
PLUMED:   added component to this action:  SC_LYS138.x 
PLUMED:   added component to this action:  SC_LYS138.y 
PLUMED:   added component to this action:  SC_LYS138.z 
PLUMED:   added component to this action:  SC_LYS138.mass 
PLUMED:   added component to this action:  SC_LYS138.charge 
PLUMED:   of atoms:
PLUMED:  2206 2209 2212 2215 2218
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ALA139
PLUMED:   added component to this action:  SC_ALA139.x 
PLUMED:   added component to this action:  SC_ALA139.y 
PLUMED:   added component to this action:  SC_ALA139.z 
PLUMED:   added component to this action:  SC_ALA139.mass 
PLUMED:   added component to this action:  SC_ALA139.charge 
PLUMED:   of atoms:
PLUMED:  2228
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_CYS140
PLUMED:   added component to this action:  SC_CYS140.x 
PLUMED:   added component to this action:  SC_CYS140.y 
PLUMED:   added component to this action:  SC_CYS140.z 
PLUMED:   added component to this action:  SC_CYS140.mass 
PLUMED:   added component to this action:  SC_CYS140.charge 
PLUMED:   of atoms:
PLUMED:  2238 2241
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_VAL167
PLUMED:   added component to this action:  SC_VAL167.x 
PLUMED:   added component to this action:  SC_VAL167.y 
PLUMED:   added component to this action:  SC_VAL167.z 
PLUMED:   added component to this action:  SC_VAL167.mass 
PLUMED:   added component to this action:  SC_VAL167.charge 
PLUMED:   of atoms:
PLUMED:  2683 2685 2689
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG169
PLUMED:   added component to this action:  SC_ARG169.x 
PLUMED:   added component to this action:  SC_ARG169.y 
PLUMED:   added component to this action:  SC_ARG169.z 
PLUMED:   added component to this action:  SC_ARG169.mass 
PLUMED:   added component to this action:  SC_ARG169.charge 
PLUMED:   of atoms:
PLUMED:  2718 2721 2724 2727 2729 2730 2733
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS170
PLUMED:   added component to this action:  SC_LYS170.x 
PLUMED:   added component to this action:  SC_LYS170.y 
PLUMED:   added component to this action:  SC_LYS170.z 
PLUMED:   added component to this action:  SC_LYS170.mass 
PLUMED:   added component to this action:  SC_LYS170.charge 
PLUMED:   of atoms:
PLUMED:  2742 2745 2748 2751 2754
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_PRO178
PLUMED:   added component to this action:  SC_PRO178.x 
PLUMED:   added component to this action:  SC_PRO178.y 
PLUMED:   added component to this action:  SC_PRO178.z 
PLUMED:   added component to this action:  SC_PRO178.mass 
PLUMED:   added component to this action:  SC_PRO178.charge 
PLUMED:   of atoms:
PLUMED:  2878 2883 2886
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLN181
PLUMED:   added component to this action:  SC_GLN181.x 
PLUMED:   added component to this action:  SC_GLN181.y 
PLUMED:   added component to this action:  SC_GLN181.z 
PLUMED:   added component to this action:  SC_GLN181.mass 
PLUMED:   added component to this action:  SC_GLN181.charge 
PLUMED:   of atoms:
PLUMED:  2916 2919 2922 2923 2924
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_PRO182
PLUMED:   added component to this action:  SC_PRO182.x 
PLUMED:   added component to this action:  SC_PRO182.y 
PLUMED:   added component to this action:  SC_PRO182.z 
PLUMED:   added component to this action:  SC_PRO182.mass 
PLUMED:   added component to this action:  SC_PRO182.charge 
PLUMED:   of atoms:
PLUMED:  2930 2935 2938
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR183
PLUMED:   added component to this action:  SC_THR183.x 
PLUMED:   added component to this action:  SC_THR183.y 
PLUMED:   added component to this action:  SC_THR183.z 
PLUMED:   added component to this action:  SC_THR183.mass 
PLUMED:   added component to this action:  SC_THR183.charge 
PLUMED:   of atoms:
PLUMED:  2947 2949 2951
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ALA184
PLUMED:   added component to this action:  SC_ALA184.x 
PLUMED:   added component to this action:  SC_ALA184.y 
PLUMED:   added component to this action:  SC_ALA184.z 
PLUMED:   added component to this action:  SC_ALA184.mass 
PLUMED:   added component to this action:  SC_ALA184.charge 
PLUMED:   of atoms:
PLUMED:  2961
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLU185
PLUMED:   added component to this action:  SC_GLU185.x 
PLUMED:   added component to this action:  SC_GLU185.y 
PLUMED:   added component to this action:  SC_GLU185.z 
PLUMED:   added component to this action:  SC_GLU185.mass 
PLUMED:   added component to this action:  SC_GLU185.charge 
PLUMED:   of atoms:
PLUMED:  2971 2974 2977 2978 2979
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR186
PLUMED:   added component to this action:  SC_THR186.x 
PLUMED:   added component to this action:  SC_THR186.y 
PLUMED:   added component to this action:  SC_THR186.z 
PLUMED:   added component to this action:  SC_THR186.mass 
PLUMED:   added component to this action:  SC_THR186.charge 
PLUMED:   of atoms:
PLUMED:  2986 2988 2990
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR187
PLUMED:   added component to this action:  SC_THR187.x 
PLUMED:   added component to this action:  SC_THR187.y 
PLUMED:   added component to this action:  SC_THR187.z 
PLUMED:   added component to this action:  SC_THR187.mass 
PLUMED:   added component to this action:  SC_THR187.charge 
PLUMED:   of atoms:
PLUMED:  3000 3002 3004
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG188
PLUMED:   added component to this action:  SC_ARG188.x 
PLUMED:   added component to this action:  SC_ARG188.y 
PLUMED:   added component to this action:  SC_ARG188.z 
PLUMED:   added component to this action:  SC_ARG188.mass 
PLUMED:   added component to this action:  SC_ARG188.charge 
PLUMED:   of atoms:
PLUMED:  3014 3017 3020 3023 3025 3026 3029
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLN189
PLUMED:   added component to this action:  SC_GLN189.x 
PLUMED:   added component to this action:  SC_GLN189.y 
PLUMED:   added component to this action:  SC_GLN189.z 
PLUMED:   added component to this action:  SC_GLN189.mass 
PLUMED:   added component to this action:  SC_GLN189.charge 
PLUMED:   of atoms:
PLUMED:  3038 3041 3044 3045 3046
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP194
PLUMED:   added component to this action:  SC_ASP194.x 
PLUMED:   added component to this action:  SC_ASP194.y 
PLUMED:   added component to this action:  SC_ASP194.z 
PLUMED:   added component to this action:  SC_ASP194.mass 
PLUMED:   added component to this action:  SC_ASP194.charge 
PLUMED:   of atoms:
PLUMED:  3122 3125 3126 3127
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU197
PLUMED:   added component to this action:  SC_LEU197.x 
PLUMED:   added component to this action:  SC_LEU197.y 
PLUMED:   added component to this action:  SC_LEU197.z 
PLUMED:   added component to this action:  SC_LEU197.mass 
PLUMED:   added component to this action:  SC_LEU197.charge 
PLUMED:   of atoms:
PLUMED:  3170 3173 3175 3179
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_HIS198
PLUMED:   added component to this action:  SC_HIS198.x 
PLUMED:   added component to this action:  SC_HIS198.y 
PLUMED:   added component to this action:  SC_HIS198.z 
PLUMED:   added component to this action:  SC_HIS198.mass 
PLUMED:   added component to this action:  SC_HIS198.charge 
PLUMED:   of atoms:
PLUMED:  3189 3192 3194 3195 3197 3198
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU199
PLUMED:   added component to this action:  SC_LEU199.x 
PLUMED:   added component to this action:  SC_LEU199.y 
PLUMED:   added component to this action:  SC_LEU199.z 
PLUMED:   added component to this action:  SC_LEU199.mass 
PLUMED:   added component to this action:  SC_LEU199.charge 
PLUMED:   of atoms:
PLUMED:  3206 3209 3211 3215
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ALA201
PLUMED:   added component to this action:  SC_ALA201.x 
PLUMED:   added component to this action:  SC_ALA201.y 
PLUMED:   added component to this action:  SC_ALA201.z 
PLUMED:   added component to this action:  SC_ALA201.mass 
PLUMED:   added component to this action:  SC_ALA201.charge 
PLUMED:   of atoms:
PLUMED:  3240
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU203
PLUMED:   added component to this action:  SC_LEU203.x 
PLUMED:   added component to this action:  SC_LEU203.y 
PLUMED:   added component to this action:  SC_LEU203.z 
PLUMED:   added component to this action:  SC_LEU203.mass 
PLUMED:   added component to this action:  SC_LEU203.charge 
PLUMED:   of atoms:
PLUMED:  3261 3264 3266 3270
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ILE207
PLUMED:   added component to this action:  SC_ILE207.x 
PLUMED:   added component to this action:  SC_ILE207.y 
PLUMED:   added component to this action:  SC_ILE207.z 
PLUMED:   added component to this action:  SC_ILE207.mass 
PLUMED:   added component to this action:  SC_ILE207.charge 
PLUMED:   of atoms:
PLUMED:  3329 3331 3335 3338
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASN225
PLUMED:   added component to this action:  SC_ASN225.x 
PLUMED:   added component to this action:  SC_ASN225.y 
PLUMED:   added component to this action:  SC_ASN225.z 
PLUMED:   added component to this action:  SC_ASN225.mass 
PLUMED:   added component to this action:  SC_ASN225.charge 
PLUMED:   of atoms:
PLUMED:  3608 3611 3612 3613
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ILE241
PLUMED:   added component to this action:  SC_ILE241.x 
PLUMED:   added component to this action:  SC_ILE241.y 
PLUMED:   added component to this action:  SC_ILE241.z 
PLUMED:   added component to this action:  SC_ILE241.mass 
PLUMED:   added component to this action:  SC_ILE241.charge 
PLUMED:   of atoms:
PLUMED:  3889 3891 3895 3898
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLN248
PLUMED:   added component to this action:  SC_GLN248.x 
PLUMED:   added component to this action:  SC_GLN248.y 
PLUMED:   added component to this action:  SC_GLN248.z 
PLUMED:   added component to this action:  SC_GLN248.mass 
PLUMED:   added component to this action:  SC_GLN248.charge 
PLUMED:   of atoms:
PLUMED:  4001 4004 4007 4008 4009
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG282
PLUMED:   added component to this action:  SC_ARG282.x 
PLUMED:   added component to this action:  SC_ARG282.y 
PLUMED:   added component to this action:  SC_ARG282.z 
PLUMED:   added component to this action:  SC_ARG282.mass 
PLUMED:   added component to this action:  SC_ARG282.charge 
PLUMED:   of atoms:
PLUMED:  4516 4519 4522 4525 4527 4528 4531
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS284
PLUMED:   added component to this action:  SC_LYS284.x 
PLUMED:   added component to this action:  SC_LYS284.y 
PLUMED:   added component to this action:  SC_LYS284.z 
PLUMED:   added component to this action:  SC_LYS284.mass 
PLUMED:   added component to this action:  SC_LYS284.charge 
PLUMED:   of atoms:
PLUMED:  4555 4558 4561 4564 4567
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP290
PLUMED:   added component to this action:  SC_ASP290.x 
PLUMED:   added component to this action:  SC_ASP290.y 
PLUMED:   added component to this action:  SC_ASP290.z 
PLUMED:   added component to this action:  SC_ASP290.mass 
PLUMED:   added component to this action:  SC_ASP290.charge 
PLUMED:   of atoms:
PLUMED:  4656 4659 4660 4661
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLY291
PLUMED:   added component to this action:  SC_GLY291.x 
PLUMED:   added component to this action:  SC_GLY291.y 
PLUMED:   added component to this action:  SC_GLY291.z 
PLUMED:   added component to this action:  SC_GLY291.mass 
PLUMED:   added component to this action:  SC_GLY291.charge 
PLUMED:   of atoms:
PLUMED:  4666
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS292
PLUMED:   added component to this action:  SC_LYS292.x 
PLUMED:   added component to this action:  SC_LYS292.y 
PLUMED:   added component to this action:  SC_LYS292.z 
PLUMED:   added component to this action:  SC_LYS292.mass 
PLUMED:   added component to this action:  SC_LYS292.charge 
PLUMED:   of atoms:
PLUMED:  4675 4678 4681 4684 4687
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU293
PLUMED:   added component to this action:  SC_LEU293.x 
PLUMED:   added component to this action:  SC_LEU293.y 
PLUMED:   added component to this action:  SC_LEU293.z 
PLUMED:   added component to this action:  SC_LEU293.mass 
PLUMED:   added component to this action:  SC_LEU293.charge 
PLUMED:   of atoms:
PLUMED:  4697 4700 4702 4706
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LYS294
PLUMED:   added component to this action:  SC_LYS294.x 
PLUMED:   added component to this action:  SC_LYS294.y 
PLUMED:   added component to this action:  SC_LYS294.z 
PLUMED:   added component to this action:  SC_LYS294.mass 
PLUMED:   added component to this action:  SC_LYS294.charge 
PLUMED:   of atoms:
PLUMED:  4716 4719 4722 4725 4728
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_HIS295
PLUMED:   added component to this action:  SC_HIS295.x 
PLUMED:   added component to this action:  SC_HIS295.y 
PLUMED:   added component to this action:  SC_HIS295.z 
PLUMED:   added component to this action:  SC_HIS295.mass 
PLUMED:   added component to this action:  SC_HIS295.charge 
PLUMED:   of atoms:
PLUMED:  4738 4741 4743 4744 4746 4747
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLU296
PLUMED:   added component to this action:  SC_GLU296.x 
PLUMED:   added component to this action:  SC_GLU296.y 
PLUMED:   added component to this action:  SC_GLU296.z 
PLUMED:   added component to this action:  SC_GLU296.mass 
PLUMED:   added component to this action:  SC_GLU296.charge 
PLUMED:   of atoms:
PLUMED:  4755 4758 4761 4762 4763
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP297
PLUMED:   added component to this action:  SC_ASP297.x 
PLUMED:   added component to this action:  SC_ASP297.y 
PLUMED:   added component to this action:  SC_ASP297.z 
PLUMED:   added component to this action:  SC_ASP297.mass 
PLUMED:   added component to this action:  SC_ASP297.charge 
PLUMED:   of atoms:
PLUMED:  4770 4773 4774 4775
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_THR298
PLUMED:   added component to this action:  SC_THR298.x 
PLUMED:   added component to this action:  SC_THR298.y 
PLUMED:   added component to this action:  SC_THR298.z 
PLUMED:   added component to this action:  SC_THR298.mass 
PLUMED:   added component to this action:  SC_THR298.charge 
PLUMED:   of atoms:
PLUMED:  4782 4784 4786
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLU313
PLUMED:   added component to this action:  SC_GLU313.x 
PLUMED:   added component to this action:  SC_GLU313.y 
PLUMED:   added component to this action:  SC_GLU313.z 
PLUMED:   added component to this action:  SC_GLU313.mass 
PLUMED:   added component to this action:  SC_GLU313.charge 
PLUMED:   of atoms:
PLUMED:  5007 5010 5013 5014 5015
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU315
PLUMED:   added component to this action:  SC_LEU315.x 
PLUMED:   added component to this action:  SC_LEU315.y 
PLUMED:   added component to this action:  SC_LEU315.z 
PLUMED:   added component to this action:  SC_LEU315.mass 
PLUMED:   added component to this action:  SC_LEU315.charge 
PLUMED:   of atoms:
PLUMED:  5041 5044 5046 5050
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ILE317
PLUMED:   added component to this action:  SC_ILE317.x 
PLUMED:   added component to this action:  SC_ILE317.y 
PLUMED:   added component to this action:  SC_ILE317.z 
PLUMED:   added component to this action:  SC_ILE317.mass 
PLUMED:   added component to this action:  SC_ILE317.charge 
PLUMED:   of atoms:
PLUMED:  5067 5069 5073 5076
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP385
PLUMED:   added component to this action:  SC_ASP385.x 
PLUMED:   added component to this action:  SC_ASP385.y 
PLUMED:   added component to this action:  SC_ASP385.z 
PLUMED:   added component to this action:  SC_ASP385.mass 
PLUMED:   added component to this action:  SC_ASP385.charge 
PLUMED:   of atoms:
PLUMED:  6128 6131 6132 6133
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_VAL387
PLUMED:   added component to this action:  SC_VAL387.x 
PLUMED:   added component to this action:  SC_VAL387.y 
PLUMED:   added component to this action:  SC_VAL387.z 
PLUMED:   added component to this action:  SC_VAL387.mass 
PLUMED:   added component to this action:  SC_VAL387.charge 
PLUMED:   of atoms:
PLUMED:  6159 6161 6165
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_PHE388
PLUMED:   added component to this action:  SC_PHE388.x 
PLUMED:   added component to this action:  SC_PHE388.y 
PLUMED:   added component to this action:  SC_PHE388.z 
PLUMED:   added component to this action:  SC_PHE388.mass 
PLUMED:   added component to this action:  SC_PHE388.charge 
PLUMED:   of atoms:
PLUMED:  6175 6178 6179 6181 6183 6185 6187
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLU389
PLUMED:   added component to this action:  SC_GLU389.x 
PLUMED:   added component to this action:  SC_GLU389.y 
PLUMED:   added component to this action:  SC_GLU389.z 
PLUMED:   added component to this action:  SC_GLU389.mass 
PLUMED:   added component to this action:  SC_GLU389.charge 
PLUMED:   of atoms:
PLUMED:  6195 6198 6201 6202 6203
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ASP390
PLUMED:   added component to this action:  SC_ASP390.x 
PLUMED:   added component to this action:  SC_ASP390.y 
PLUMED:   added component to this action:  SC_ASP390.z 
PLUMED:   added component to this action:  SC_ASP390.mass 
PLUMED:   added component to this action:  SC_ASP390.charge 
PLUMED:   of atoms:
PLUMED:  6210 6213 6214 6215
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_PHE391
PLUMED:   added component to this action:  SC_PHE391.x 
PLUMED:   added component to this action:  SC_PHE391.y 
PLUMED:   added component to this action:  SC_PHE391.z 
PLUMED:   added component to this action:  SC_PHE391.mass 
PLUMED:   added component to this action:  SC_PHE391.charge 
PLUMED:   of atoms:
PLUMED:  6222 6225 6226 6228 6230 6232 6234
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_ARG393
PLUMED:   added component to this action:  SC_ARG393.x 
PLUMED:   added component to this action:  SC_ARG393.y 
PLUMED:   added component to this action:  SC_ARG393.z 
PLUMED:   added component to this action:  SC_ARG393.mass 
PLUMED:   added component to this action:  SC_ARG393.charge 
PLUMED:   of atoms:
PLUMED:  6252 6255 6258 6261 6263 6264 6267
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_GLN394
PLUMED:   added component to this action:  SC_GLN394.x 
PLUMED:   added component to this action:  SC_GLN394.y 
PLUMED:   added component to this action:  SC_GLN394.z 
PLUMED:   added component to this action:  SC_GLN394.mass 
PLUMED:   added component to this action:  SC_GLN394.charge 
PLUMED:   of atoms:
PLUMED:  6276 6279 6282 6283 6284
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label SC_LEU396
PLUMED:   added component to this action:  SC_LEU396.x 
PLUMED:   added component to this action:  SC_LEU396.y 
PLUMED:   added component to this action:  SC_LEU396.z 
PLUMED:   added component to this action:  SC_LEU396.mass 
PLUMED:   added component to this action:  SC_LEU396.charge 
PLUMED:   of atoms:
PLUMED:  6317 6320 6322 6326 6332 6334
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action DISTANCE
PLUMED:   with label K77_E313
PLUMED:   between atoms 100025 100071
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_D290
PLUMED:   between atoms 100038 100062
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_D26
PLUMED:   between atoms 100038 100010
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R25_D297
PLUMED:   between atoms 100009 100069
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label D29_K170
PLUMED:   between atoms 100011 100039
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label dist_R62_D67
PLUMED:   between atoms 100016 100020
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label dist_R76_D69
PLUMED:   between atoms 100024 100021
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_D390
PLUMED:   between atoms 100007 100078
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_E389
PLUMED:   between atoms 100007 100077
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R393_D26
PLUMED:   between atoms 100080 100010
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R393_D297
PLUMED:   between atoms 100080 100069
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R25_V167
PLUMED:   between atoms 100009 100037
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_G291
PLUMED:   between atoms 100038 100063
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Q189_L197
PLUMED:   between atoms 100049 100051
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_D297
PLUMED:   between atoms 100038 100069
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Q394_E296
PLUMED:   between atoms 100081 100068
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label H295_T298
PLUMED:   between atoms 100067 100070
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label N225_D194
PLUMED:   between atoms 100057 100050
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_F391
PLUMED:   between atoms 100007 100079
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label D385_T6
PLUMED:   between atoms 100074 100004
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R7_V387
PLUMED:   between atoms 100005 100075
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L396_K294
PLUMED:   between atoms 100082 100066
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label I317_L315
PLUMED:   between atoms 100073 100072
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_D390_2
PLUMED:   between atoms 100007 100078
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R393_D297_2
PLUMED:   between atoms 100080 100069
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R62_D67_lock
PLUMED:   between atoms 100016 100020
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R76_D69_lock
PLUMED:   between atoms 100024 100021
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Y63_K138
PLUMED:   between atoms 100017 100034
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label P131_K138
PLUMED:   between atoms 100032 100034
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L42_Y21
PLUMED:   between atoms 100012 100008
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Y21_F388
PLUMED:   between atoms 100008 100076
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label F388_V8
PLUMED:   between atoms 100076 100006
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label V8_E389
PLUMED:   between atoms 100006 100077
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L106_Y21
PLUMED:   between atoms 100028 100008
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L100_V8
PLUMED:   between atoms 100027 100006
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K77_E313_at
PLUMED:   between atoms 1253 5014
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_D290_at
PLUMED:   between atoms 2730 4660
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_D26_at
PLUMED:   between atoms 2730 414
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R25_D297_at
PLUMED:   between atoms 398 4774
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label D29_K170_at
PLUMED:   between atoms 462 2754
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label D26_D290_CG
PLUMED:   between atoms 413 4659
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label D26_D297_CG
PLUMED:   between atoms 413 4773
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R62_D67_at
PLUMED:   between atoms 1000 1083
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R76_D69_at
PLUMED:   between atoms 1229 1114
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_D390_at
PLUMED:   between atoms 158 6214
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_E389_at
PLUMED:   between atoms 158 6202
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R393_D26_at
PLUMED:   between atoms 6264 414
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R393_D297_at
PLUMED:   between atoms 6264 4774
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R25_V167_at
PLUMED:   between atoms 398 2685
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Q189_L197_at
PLUMED:   between atoms 3046 3175
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_D297_at2
PLUMED:   between atoms 2730 4774
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Q394_E296_at
PLUMED:   between atoms 6284 4762
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label H295_T298_at
PLUMED:   between atoms 4741 4784
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label N225_D194_at
PLUMED:   between atoms 3613 3126
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R7_V387_at
PLUMED:   between atoms 98 6161
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L396_K294_at
PLUMED:   between atoms 6322 4728
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label R169_G291_at
PLUMED:   between atoms 2730 4666
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label K10_F391_at
PLUMED:   between atoms 158 6230
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label D385_T6_at
PLUMED:   between atoms 6132 74
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label I317_L315_at
PLUMED:   between atoms 5076 5046
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Y63_K138_at
PLUMED:   between atoms 1021 2218
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label P131_K138_at
PLUMED:   between atoms 2123 2218
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L42_Y21_at
PLUMED:   between atoms 644 315
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label Y21_F388_at
PLUMED:   between atoms 315 6173
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label F388_V8_at
PLUMED:   between atoms 6173 108
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label V8_E389_at
PLUMED:   between atoms 108 6193
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L106_Y21_at
PLUMED:   between atoms 1723 315
PLUMED:   without periodic boundary conditions
PLUMED: Action DISTANCE
PLUMED:   with label L100_V8_at
PLUMED:   between atoms 1610 108
PLUMED:   without periodic boundary conditions
PLUMED: Action CONTACTMAP
PLUMED:   with label cmap_holo_specific
PLUMED:   The 1th contact is calculated from atoms : 100044 100054. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 2th contact is calculated from atoms : 100048 100051. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 3th contact is calculated from atoms : 100009 100037. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 4th contact is calculated from atoms : 100042 100055. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 5th contact is calculated from atoms : 100038 100063. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 6th contact is calculated from atoms : 100041 100055. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 7th contact is calculated from atoms : 100016 100023. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 8th contact is calculated from atoms : 100029 100063. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 9th contact is calculated from atoms : 100030 100036. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 10th contact is calculated from atoms : 100031 100061. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 11th contact is calculated from atoms : 100058 100059. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 12th contact is calculated from atoms : 100040 100056. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 13th contact is calculated from atoms : 100065 100068. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 14th contact is calculated from atoms : 100015 100026. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 15th contact is calculated from atoms : 100031 100032. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 16th contact is calculated from atoms : 100046 100052. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 17th contact is calculated from atoms : 100022 100033. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 18th contact is calculated from atoms : 100060 100069. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 19th contact is calculated from atoms : 100013 100014. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 20th contact is calculated from atoms : 100062 100070. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED: WARNING for action CONTACTMAP with label cmap_holo_specific : documentation for the value calculated by this action has not been included 
PLUMED:   colvar is distance between the contact map matrix and the provided reference matrix
PLUMED: Action CONTACTMAP
PLUMED:   with label cmap_apo_specific
PLUMED:   The 1th contact is calculated from atoms : 100049 100051. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 2th contact is calculated from atoms : 100047 100053. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 3th contact is calculated from atoms : 100045 100054. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 4th contact is calculated from atoms : 100006 100077. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 5th contact is calculated from atoms : 100006 100075. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 6th contact is calculated from atoms : 100004 100075. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 7th contact is calculated from atoms : 100007 100077. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 8th contact is calculated from atoms : 100018 100035. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 9th contact is calculated from atoms : 100007 100079. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 10th contact is calculated from atoms : 100038 100069. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 11th contact is calculated from atoms : 100009 100079. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 12th contact is calculated from atoms : 100010 100080. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 13th contact is calculated from atoms : 100009 100069. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 14th contact is calculated from atoms : 100066 100082. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 15th contact is calculated from atoms : 100068 100081. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 16th contact is calculated from atoms : 100019 100064. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 17th contact is calculated from atoms : 100004 100074. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 18th contact is calculated from atoms : 100016 100030. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 19th contact is calculated from atoms : 100043 100055. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED:   The 20th contact is calculated from atoms : 100067 100070. Inflection point of switching function is at 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12. Reference contact value is 0.950000
PLUMED: WARNING for action CONTACTMAP with label cmap_apo_specific : documentation for the value calculated by this action has not been included 
PLUMED:   colvar is distance between the contact map matrix and the provided reference matrix
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_184_201
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100044  
PLUMED:   second group:
PLUMED:   100054  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_188_197
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100048  
PLUMED:   second group:
PLUMED:   100051  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_25_167
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100009  
PLUMED:   second group:
PLUMED:   100037  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_182_203
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100042  
PLUMED:   second group:
PLUMED:   100055  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_169_291
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100038  
PLUMED:   second group:
PLUMED:   100063  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_181_203
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100041  
PLUMED:   second group:
PLUMED:   100055  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_62_74
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100016  
PLUMED:   second group:
PLUMED:   100023  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_126_291
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100029  
PLUMED:   second group:
PLUMED:   100063  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_128_140
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100030  
PLUMED:   second group:
PLUMED:   100036  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_130_284
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100031  
PLUMED:   second group:
PLUMED:   100061  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_241_248
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100058  
PLUMED:   second group:
PLUMED:   100059  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_178_207
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100040  
PLUMED:   second group:
PLUMED:   100056  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_293_296
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100065  
PLUMED:   second group:
PLUMED:   100068  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_55_85
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100015  
PLUMED:   second group:
PLUMED:   100026  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_130_131
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100031  
PLUMED:   second group:
PLUMED:   100032  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_186_198
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100046  
PLUMED:   second group:
PLUMED:   100052  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_72_136
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100022  
PLUMED:   second group:
PLUMED:   100033  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_282_297
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100060  
PLUMED:   second group:
PLUMED:   100069  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_47_52
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100013  
PLUMED:   second group:
PLUMED:   100014  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_holo_290_298
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100062  
PLUMED:   second group:
PLUMED:   100070  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_189_197
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100049  
PLUMED:   second group:
PLUMED:   100051  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_187_199
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100047  
PLUMED:   second group:
PLUMED:   100053  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_185_201
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100045  
PLUMED:   second group:
PLUMED:   100054  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_8_389
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100006  
PLUMED:   second group:
PLUMED:   100077  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_8_387
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100006  
PLUMED:   second group:
PLUMED:   100075  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_6_387
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100004  
PLUMED:   second group:
PLUMED:   100075  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_10_389
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100007  
PLUMED:   second group:
PLUMED:   100077  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_64_139
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100018  
PLUMED:   second group:
PLUMED:   100035  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_10_391
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100007  
PLUMED:   second group:
PLUMED:   100079  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_169_297
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100038  
PLUMED:   second group:
PLUMED:   100069  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_25_391
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100009  
PLUMED:   second group:
PLUMED:   100079  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_26_393
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100010  
PLUMED:   second group:
PLUMED:   100080  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_25_297
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100009  
PLUMED:   second group:
PLUMED:   100069  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_294_396
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100066  
PLUMED:   second group:
PLUMED:   100082  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_296_394
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100068  
PLUMED:   second group:
PLUMED:   100081  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_66_292
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100019  
PLUMED:   second group:
PLUMED:   100064  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_6_385
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100004  
PLUMED:   second group:
PLUMED:   100074  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_62_128
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100016  
PLUMED:   second group:
PLUMED:   100030  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_183_203
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100043  
PLUMED:   second group:
PLUMED:   100055  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: Action COORDINATION
PLUMED:   with label s_apo_295_298
PLUMED:   between two groups of 1 and 1 atoms
PLUMED:   first group:
PLUMED:   100067  
PLUMED:   second group:
PLUMED:   100070  
PLUMED:   without periodic boundary conditions
PLUMED:   contacts are counted with cutoff 7.35086.  Using rational switching function with parameters d0=0 nn=6 mm=12
PLUMED: END FILE: ../refs/monitor.dat
PLUMED: Action GROUP
PLUMED:   with label gN1
PLUMED:   list of atoms:
PLUMED:  144 315 612 663 821 882 1396 1825 2356 2405 2622
PLUMED: Action GROUP
PLUMED:   with label gN2
PLUMED:   list of atoms:
PLUMED:  408 456 956 986 1195 1261 1292 2104 2236 2270 2697 2778 4635 4714
PLUMED: Action GROUP
PLUMED:   with label gC1
PLUMED:   list of atoms:
PLUMED:  3327 3367 3865 3887 3989 4016 5039 5103 5559 5612
PLUMED: Action GROUP
PLUMED:   with label gC2
PLUMED:   list of atoms:
PLUMED:  2998 3036 3168 3204 3534 3564 3642 3694 4261 4286 5227 5284 5446 5485
PLUMED: Action COM
PLUMED:   with label N1
PLUMED:   added component to this action:  N1.x 
PLUMED:   added component to this action:  N1.y 
PLUMED:   added component to this action:  N1.z 
PLUMED:   added component to this action:  N1.mass 
PLUMED:   added component to this action:  N1.charge 
PLUMED:   of atoms:
PLUMED:  144 315 612 663 821 882 1396 1825 2356 2405 2622
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label N2
PLUMED:   added component to this action:  N2.x 
PLUMED:   added component to this action:  N2.y 
PLUMED:   added component to this action:  N2.z 
PLUMED:   added component to this action:  N2.mass 
PLUMED:   added component to this action:  N2.charge 
PLUMED:   of atoms:
PLUMED:  408 456 956 986 1195 1261 1292 2104 2236 2270 2697 2778 4635 4714
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label C1
PLUMED:   added component to this action:  C1.x 
PLUMED:   added component to this action:  C1.y 
PLUMED:   added component to this action:  C1.z 
PLUMED:   added component to this action:  C1.mass 
PLUMED:   added component to this action:  C1.charge 
PLUMED:   of atoms:
PLUMED:  3327 3367 3865 3887 3989 4016 5039 5103 5559 5612
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label C2
PLUMED:   added component to this action:  C2.x 
PLUMED:   added component to this action:  C2.y 
PLUMED:   added component to this action:  C2.z 
PLUMED:   added component to this action:  C2.mass 
PLUMED:   added component to this action:  C2.charge 
PLUMED:   of atoms:
PLUMED:  2998 3036 3168 3204 3534 3564 3642 3694 4261 4286 5227 5284 5446 5485
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action GROUP
PLUMED:   with label gN
PLUMED:   list of atoms:
PLUMED:  63 70 84 108 124 144 166 188 198 211 223 237 244 266 285 299 315 336 355 362 384 408 420 440 456
PLUMED:  468 485 504 516 535 551 565 577 593 605 612 628 644 663 679 693 705 720 741 760 782 797 821 845 861
PLUMED:  882 898 912 931 945 956 966 986 1010 1031 1038 1062 1077 1089 1108 1120 1136 1155 1162 1181 1195 1215 1239 1261 1273
PLUMED:  1292 1312 1328 1338 1352 1368 1385 1396 1418 1432 1444 1456 1468 1483 1495 1517 1541 1553 1572 1586 1610 1629 1646 1661 1685
PLUMED:  1704 1723 1745 1767 1786 1793 1808 1825 1835 1858 1870 1890 1904 1924 1939 1960 1974 1986 2000 2021 2033 2044 2055 2071 2085
PLUMED:  2104 2123 2135 2144 2156 2171 2183 2197 2204 2226 2236 2247 2254 2270 2282 2303 2318 2334 2356 2366 2386 2405 2415 2430 2444
PLUMED:  2463 2478 2493 2515 2534 2551 2573 2597 2611 2622 2638 2662 2681 2697 2716 2740 2762 2778
PLUMED: Action GROUP
PLUMED:   with label gC
PLUMED:   list of atoms:
PLUMED:  2795 2816 2828 2840 2855 2881 2893 2902 2914 2933 2945 2959 2969 2984 2998 3012 3036 3053 3073 3092 3109 3120 3132 3156 3168
PLUMED:  3187 3204 3223 3238 3248 3259 3278 3290 3312 3327 3346 3367 3388 3405 3412 3429 3441 3460 3471 3487 3501 3517 3534 3550 3564
PLUMED:  3578 3592 3606 3620 3642 3656 3672 3694 3716 3735 3757 3776 3787 3803 3827 3844 3865 3875 3887 3906 3922 3941 3961 3975 3989
PLUMED:  3999 4016 4037 4059 4077 4089 4105 4115 4132 4147 4162 4172 4184 4196 4210 4226 4238 4250 4261 4272 4286 4306 4317 4339 4355
PLUMED:  4376 4390 4409 4425 4437 4457 4476 4486 4500 4514 4538 4553 4575 4599 4606 4625 4635 4654 4666 4673 4695 4714 4736 4753 4768
PLUMED:  4780 4794 4808 4827 4837 4848 4859 4873 4892 4911 4935 4950 4957 4967 4981 5005 5020 5039 5058 5065 5084 5103 5119 5130 5151
PLUMED:  5173 5189 5211 5227 5249 5268 5284 5300 5311 5335 5342 5349 5368 5387 5394 5406 5425 5435 5446 5457 5469 5485 5495 5511 5526
PLUMED:  5547 5559 5579 5593 5612
PLUMED: Action COM
PLUMED:   with label Ncom
PLUMED:   added component to this action:  Ncom.x 
PLUMED:   added component to this action:  Ncom.y 
PLUMED:   added component to this action:  Ncom.z 
PLUMED:   added component to this action:  Ncom.mass 
PLUMED:   added component to this action:  Ncom.charge 
PLUMED:   of atoms:
PLUMED:  63 70 84 108 124 144 166 188 198 211 223 237 244 266 285 299 315 336 355 362 384 408 420 440 456
PLUMED:  468 485 504 516 535 551 565 577 593 605 612 628 644 663 679 693 705 720 741 760 782 797 821 845 861
PLUMED:  882 898 912 931 945 956 966 986 1010 1031 1038 1062 1077 1089 1108 1120 1136 1155 1162 1181 1195 1215 1239 1261 1273
PLUMED:  1292 1312 1328 1338 1352 1368 1385 1396 1418 1432 1444 1456 1468 1483 1495 1517 1541 1553 1572 1586 1610 1629 1646 1661 1685
PLUMED:  1704 1723 1745 1767 1786 1793 1808 1825 1835 1858 1870 1890 1904 1924 1939 1960 1974 1986 2000 2021 2033 2044 2055 2071 2085
PLUMED:  2104 2123 2135 2144 2156 2171 2183 2197 2204 2226 2236 2247 2254 2270 2282 2303 2318 2334 2356 2366 2386 2405 2415 2430 2444
PLUMED:  2463 2478 2493 2515 2534 2551 2573 2597 2611 2622 2638 2662 2681 2697 2716 2740 2762 2778
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action COM
PLUMED:   with label Ccom
PLUMED:   added component to this action:  Ccom.x 
PLUMED:   added component to this action:  Ccom.y 
PLUMED:   added component to this action:  Ccom.z 
PLUMED:   added component to this action:  Ccom.mass 
PLUMED:   added component to this action:  Ccom.charge 
PLUMED:   of atoms:
PLUMED:  2795 2816 2828 2840 2855 2881 2893 2902 2914 2933 2945 2959 2969 2984 2998 3012 3036 3053 3073 3092 3109 3120 3132 3156 3168
PLUMED:  3187 3204 3223 3238 3248 3259 3278 3290 3312 3327 3346 3367 3388 3405 3412 3429 3441 3460 3471 3487 3501 3517 3534 3550 3564
PLUMED:  3578 3592 3606 3620 3642 3656 3672 3694 3716 3735 3757 3776 3787 3803 3827 3844 3865 3875 3887 3906 3922 3941 3961 3975 3989
PLUMED:  3999 4016 4037 4059 4077 4089 4105 4115 4132 4147 4162 4172 4184 4196 4210 4226 4238 4250 4261 4272 4286 4306 4317 4339 4355
PLUMED:  4376 4390 4409 4425 4437 4457 4476 4486 4500 4514 4538 4553 4575 4599 4606 4625 4635 4654 4666 4673 4695 4714 4736 4753 4768
PLUMED:  4780 4794 4808 4827 4837 4848 4859 4873 4892 4911 4935 4950 4957 4967 4981 5005 5020 5039 5058 5065 5084 5103 5119 5130 5151
PLUMED:  5173 5189 5211 5227 5249 5268 5284 5300 5311 5335 5342 5349 5368 5387 5394 5406 5425 5435 5446 5457 5469 5485 5495 5511 5526
PLUMED:  5547 5559 5579 5593 5612
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action TORSION
PLUMED:   with label twist
PLUMED:   between lines 100083-100084 and 100085-100086, projected on the plane orthogonal to line 100087-100088
PLUMED:   without periodic boundary conditions
PLUMED: Action RMSD
PLUMED:   with label r_active_sq
PLUMED: Action RMSD_SCALAR
PLUMED:   with label r_active_sq
PLUMED:   reference from file ../refs/holo_ndomain_align_cdomain_structured_ca.pdb
PLUMED:   which contains 163 atoms
PLUMED:   with indices : 
PLUMED: 108 124 144 166 188 285 299 315 336 408 420 440 456 535 577 593 605 612 628 644 693 705 720 821 845 
PLUMED: 861 882 898 912 931 945 956 966 986 1010 1195 1215 1239 1261 1292 1312 1328 1338 1352 1368 1396 1586 1610 1629 1646 
PLUMED: 1661 1685 1704 1723 1745 1767 1825 1835 1858 1870 1890 1904 2055 2071 2085 2247 2254 2270 2282 2303 2318 2334 2356 2366 2386 
PLUMED: 2405 2611 2622 2638 2662 2716 2740 2762 2969 2984 2998 3012 3036 3168 3187 3204 3223 3238 3248 3259 3327 3346 3441 3460 3471 
PLUMED: 3487 3501 3517 3534 3550 3564 3656 3694 3716 3735 3757 3776 3787 3803 3827 3844 3865 3875 3887 3999 4016 4037 4059 4077 4105 
PLUMED: 4115 4132 4147 4162 4210 4272 4286 4306 4317 4339 4355 4376 4390 4625 4635 4808 5065 5084 5103 5119 5130 5151 5173 5189 5211 
PLUMED: 5227 5249 5268 5284 5469 5485 5495 5511 5526 5547 5559 5579 5593 
PLUMED:   method for alignment : OPTIMAL 
PLUMED:   chosen to use SQUARED option for MSD instead of RMSD
PLUMED:   using periodic boundary conditions
PLUMED: Action RMSD
PLUMED:   with label r_inactive_sq
PLUMED: Action RMSD_SCALAR
PLUMED:   with label r_inactive_sq
PLUMED:   reference from file ../refs/apo_ndomain_align_cdomain_structured_ca.pdb
PLUMED:   which contains 163 atoms
PLUMED:   with indices : 
PLUMED: 108 124 144 166 188 285 299 315 336 408 420 440 456 535 577 593 605 612 628 644 693 705 720 821 845 
PLUMED: 861 882 898 912 931 945 956 966 986 1010 1195 1215 1239 1261 1292 1312 1328 1338 1352 1368 1396 1586 1610 1629 1646 
PLUMED: 1661 1685 1704 1723 1745 1767 1825 1835 1858 1870 1890 1904 2055 2071 2085 2247 2254 2270 2282 2303 2318 2334 2356 2366 2386 
PLUMED: 2405 2611 2622 2638 2662 2716 2740 2762 2969 2984 2998 3012 3036 3168 3187 3204 3223 3238 3248 3259 3327 3346 3441 3460 3471 
PLUMED: 3487 3501 3517 3534 3550 3564 3656 3694 3716 3735 3757 3776 3787 3803 3827 3844 3865 3875 3887 3999 4016 4037 4059 4077 4105 
PLUMED: 4115 4132 4147 4162 4210 4272 4286 4306 4317 4339 4355 4376 4390 4625 4635 4808 5065 5084 5103 5119 5130 5151 5173 5189 5211 
PLUMED: 5227 5249 5268 5284 5469 5485 5495 5511 5526 5547 5559 5579 5593 
PLUMED:   method for alignment : OPTIMAL 
PLUMED:   chosen to use SQUARED option for MSD instead of RMSD
PLUMED:   using periodic boundary conditions
PLUMED: Action FUNCPATHMSD
PLUMED:   with label p_rmsd_twist_l0p1
PLUMED:   with arguments : 
PLUMED:    scalar with label r_inactive_sq 
PLUMED:    scalar with label r_active_sq 
PLUMED:   lambda is 0.100000
PLUMED:   Consistency check completed! Your path cvs look good!
PLUMED:   Neighbor list NOT enabled 
PLUMED:   added component to this action:  p_rmsd_twist_l0p1.s 
PLUMED:   added component to this action:  p_rmsd_twist_l0p1.z 
PLUMED: Action GROUP
PLUMED:   with label R62_sc
PLUMED:   list of atoms:
PLUMED:  988 991 994 997 999 1000 1003
PLUMED: Action GROUP
PLUMED:   with label R76_sc
PLUMED:   list of atoms:
PLUMED:  1217 1220 1223 1226 1228 1229 1232
PLUMED: Action COM
PLUMED:   with label COM_R62_R76
PLUMED:   added component to this action:  COM_R62_R76.x 
PLUMED:   added component to this action:  COM_R62_R76.y 
PLUMED:   added component to this action:  COM_R62_R76.z 
PLUMED:   added component to this action:  COM_R62_R76.mass 
PLUMED:   added component to this action:  COM_R62_R76.charge 
PLUMED:   of atoms:
PLUMED:  988 991 994 997 999 1000 1003 1217 1220 1223 1226 1228 1229 1232
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action GROUP
PLUMED:   with label FL_M
PLUMED:   list of atoms:
PLUMED:  1108 1120
PLUMED: Action COM
PLUMED:   with label COM_FL_M
PLUMED:   added component to this action:  COM_FL_M.x 
PLUMED:   added component to this action:  COM_FL_M.y 
PLUMED:   added component to this action:  COM_FL_M.z 
PLUMED:   added component to this action:  COM_FL_M.mass 
PLUMED:   added component to this action:  COM_FL_M.charge 
PLUMED:   of atoms:
PLUMED:  1108 1120
PLUMED:   mass weighted
PLUMED:   PBC will be ignored
PLUMED: Action ANGLE
PLUMED:   with label theta_rev
PLUMED:   between lines 100087-100088 and 100089-100090
PLUMED:   without periodic boundary conditions
PLUMED: Action MATHEVAL
PLUMED:   with label theta_rev_deg
PLUMED:   with arguments : 
PLUMED:    scalar with label theta_rev 
PLUMED:   with function : x*180/pi
PLUMED:   with variables : x
PLUMED:   function as parsed by lepton: 57.2958*(x)
PLUMED:   derivatives as computed by lepton:
PLUMED:     57.2958
PLUMED:   not calculating when all arguments are zero 
PLUMED: Action UPPER_WALLS
PLUMED:   with label uwall_z
PLUMED:   with arguments : 
PLUMED:    scalar with label p_rmsd_twist_l0p1.z 
PLUMED:   added component to this action:  uwall_z.bias 
PLUMED:   at 2.000000
PLUMED:   with an offset 0.000000
PLUMED:   with force constant 10000.000000
PLUMED:   and exponent 2.000000
PLUMED:   rescaled 1.000000
PLUMED:   added component to this action:  uwall_z.force2 
PLUMED: Action OPES_METAD_EXPLORE
PLUMED:   with label opes_main
PLUMED:   with arguments : 
PLUMED:    scalar with label p_rmsd_twist_l0p1.s 
PLUMED:   added component to this action:  opes_main.bias 
PLUMED:  +++ WARNING +++ the provided STATE_RFILE will be ignored, since RESTART was not requested
PLUMED:   added component to this action:  opes_main.rct 
PLUMED:   added component to this action:  opes_main.zed 
PLUMED:   added component to this action:  opes_main.neff 
PLUMED:   added component to this action:  opes_main.nker 
PLUMED:   temperature = 299.478
PLUMED:   beta = 0.401606
PLUMED:   depositing new kernels with PACE = 50000
PLUMED:   expected BARRIER is 50
PLUMED:   using target distribution with BIASFACTOR gamma = 20.0803
PLUMED:   kernels have initial SIGMA =  0.0448111
PLUMED:   kernels are truncated with KERNELS_CUTOFF = 6.33724
PLUMED:   the value at cutoff is = 1.90207e-09
PLUMED:   regularization EPSILON = 0.349095
PLUMED:   kernels will be compressed when closer than COMPRESSION_THRESHOLD = 1
PLUMED:   state checkpoints are written on file compressed.Kernels_main only on CPT events (or never if MD code does define them!)
PLUMED:   Bibliography: [3][4]
PLUMED: Action OPES_METAD_EXPLORE
PLUMED:   with label opes_polcore
PLUMED:   with arguments : 
PLUMED:    scalar with label R169_D290 
PLUMED:    scalar with label R169_D26 
PLUMED:   added component to this action:  opes_polcore.bias 
PLUMED:  +++ WARNING +++ the provided STATE_RFILE will be ignored, since RESTART was not requested
PLUMED:   added component to this action:  opes_polcore.rct 
PLUMED:   added component to this action:  opes_polcore.zed 
PLUMED:   added component to this action:  opes_polcore.neff 
PLUMED:   added component to this action:  opes_polcore.nker 
PLUMED:   temperature = 299.478
PLUMED:   beta = 0.401606
PLUMED:   depositing new kernels with PACE = 10000
PLUMED:   expected BARRIER is 5
PLUMED:   using target distribution with BIASFACTOR gamma = 2.00803
PLUMED:   kernels have initial SIGMA =  0.141705 0.141705
PLUMED:   kernels are truncated with KERNELS_CUTOFF = 2.00401
PLUMED:  +++ WARNING +++ probably kernels are truncated too much
PLUMED:   the value at cutoff is = 0.134253
PLUMED:   regularization EPSILON = 0.136418
PLUMED:   kernels will be compressed when closer than COMPRESSION_THRESHOLD = 1
PLUMED:   state checkpoints are written on file compressed.Kernels_polcore only on CPT events (or never if MD code does define them!)
PLUMED:   Bibliography: [3][4]
PLUMED: Action OPES_METAD_EXPLORE
PLUMED:   with label opes_theta
PLUMED:   with arguments : 
PLUMED:    scalar with label theta_rev 
PLUMED:    scalar with label dist_R62_D67 
PLUMED:    scalar with label dist_R76_D69 
PLUMED:   added component to this action:  opes_theta.bias 
PLUMED:  +++ WARNING +++ the provided STATE_RFILE will be ignored, since RESTART was not requested
PLUMED:   added component to this action:  opes_theta.rct 
PLUMED:   added component to this action:  opes_theta.zed 
PLUMED:   added component to this action:  opes_theta.neff 
PLUMED:   added component to this action:  opes_theta.nker 
PLUMED:   temperature = 299.478
PLUMED:   beta = 0.401606
PLUMED:   depositing new kernels with PACE = 10000
PLUMED:   expected BARRIER is 10
PLUMED:   using target distribution with BIASFACTOR gamma = 4.01606
PLUMED:   kernels have initial SIGMA =  0.200401 0.200401 0.200401
PLUMED:   kernels are truncated with KERNELS_CUTOFF = 2.8341
PLUMED:  +++ WARNING +++ probably kernels are truncated too much
PLUMED:   the value at cutoff is = 0.0180238
PLUMED:   regularization EPSILON = 0.264066
PLUMED:   kernels will be compressed when closer than COMPRESSION_THRESHOLD = 1
PLUMED:   state checkpoints are written on file compressed.Kernels_theta only on CPT events (or never if MD code does define them!)
PLUMED:   Bibliography: [3][4]
PLUMED: Action PRINT
PLUMED:   with label @305
PLUMED:   with stride 500
PLUMED:   with arguments : 
PLUMED:    scalar with label d_FL_LR 
PLUMED:    scalar with label d_FL_ML 
PLUMED:    scalar with label d_ML_LR 
PLUMED:    scalar with label K77_E313 
PLUMED:    scalar with label R169_D290 
PLUMED:    scalar with label R169_D26 
PLUMED:    scalar with label R25_D297 
PLUMED:    scalar with label D29_K170 
PLUMED:    scalar with label dist_R62_D67 
PLUMED:    scalar with label dist_R76_D69 
PLUMED:    scalar with label K10_D390 
PLUMED:    scalar with label K10_E389 
PLUMED:    scalar with label R393_D26 
PLUMED:    scalar with label R393_D297 
PLUMED:    scalar with label R25_V167 
PLUMED:    scalar with label R169_G291 
PLUMED:    scalar with label Q189_L197 
PLUMED:    scalar with label R169_D297 
PLUMED:    scalar with label Q394_E296 
PLUMED:    scalar with label H295_T298 
PLUMED:    scalar with label N225_D194 
PLUMED:    scalar with label K10_F391 
PLUMED:    scalar with label D385_T6 
PLUMED:    scalar with label R7_V387 
PLUMED:    scalar with label L396_K294 
PLUMED:    scalar with label I317_L315 
PLUMED:    scalar with label K10_D390_2 
PLUMED:    scalar with label R393_D297_2 
PLUMED:    scalar with label R62_D67_lock 
PLUMED:    scalar with label R76_D69_lock 
PLUMED:    scalar with label Y63_K138 
PLUMED:    scalar with label P131_K138 
PLUMED:    scalar with label L42_Y21 
PLUMED:    scalar with label Y21_F388 
PLUMED:    scalar with label F388_V8 
PLUMED:    scalar with label V8_E389 
PLUMED:    scalar with label L106_Y21 
PLUMED:    scalar with label L100_V8 
PLUMED:    scalar with label K77_E313_at 
PLUMED:    scalar with label R169_D290_at 
PLUMED:    scalar with label R169_D26_at 
PLUMED:    scalar with label R25_D297_at 
PLUMED:    scalar with label D29_K170_at 
PLUMED:    scalar with label D26_D290_CG 
PLUMED:    scalar with label D26_D297_CG 
PLUMED:    scalar with label R62_D67_at 
PLUMED:    scalar with label R76_D69_at 
PLUMED:    scalar with label K10_D390_at 
PLUMED:    scalar with label K10_E389_at 
PLUMED:    scalar with label R393_D26_at 
PLUMED:    scalar with label R393_D297_at 
PLUMED:    scalar with label R25_V167_at 
PLUMED:    scalar with label Q189_L197_at 
PLUMED:    scalar with label R169_D297_at2 
PLUMED:    scalar with label Q394_E296_at 
PLUMED:    scalar with label H295_T298_at 
PLUMED:    scalar with label N225_D194_at 
PLUMED:    scalar with label R7_V387_at 
PLUMED:    scalar with label L396_K294_at 
PLUMED:    scalar with label R169_G291_at 
PLUMED:    scalar with label K10_F391_at 
PLUMED:    scalar with label D385_T6_at 
PLUMED:    scalar with label I317_L315_at 
PLUMED:    scalar with label Y63_K138_at 
PLUMED:    scalar with label P131_K138_at 
PLUMED:    scalar with label L42_Y21_at 
PLUMED:    scalar with label Y21_F388_at 
PLUMED:    scalar with label F388_V8_at 
PLUMED:    scalar with label V8_E389_at 
PLUMED:    scalar with label L106_Y21_at 
PLUMED:    scalar with label L100_V8_at 
PLUMED:    scalar with label cmap_holo_specific 
PLUMED:    scalar with label cmap_apo_specific 
PLUMED:    scalar with label s_holo_184_201 
PLUMED:    scalar with label s_holo_188_197 
PLUMED:    scalar with label s_holo_25_167 
PLUMED:    scalar with label s_holo_182_203 
PLUMED:    scalar with label s_holo_169_291 
PLUMED:    scalar with label s_holo_181_203 
PLUMED:    scalar with label s_holo_62_74 
PLUMED:    scalar with label s_holo_126_291 
PLUMED:    scalar with label s_holo_128_140 
PLUMED:    scalar with label s_holo_130_284 
PLUMED:    scalar with label s_holo_241_248 
PLUMED:    scalar with label s_holo_178_207 
PLUMED:    scalar with label s_holo_293_296 
PLUMED:    scalar with label s_holo_55_85 
PLUMED:    scalar with label s_holo_130_131 
PLUMED:    scalar with label s_holo_186_198 
PLUMED:    scalar with label s_holo_72_136 
PLUMED:    scalar with label s_holo_282_297 
PLUMED:    scalar with label s_holo_47_52 
PLUMED:    scalar with label s_holo_290_298 
PLUMED:    scalar with label s_apo_189_197 
PLUMED:    scalar with label s_apo_187_199 
PLUMED:    scalar with label s_apo_185_201 
PLUMED:    scalar with label s_apo_8_389 
PLUMED:    scalar with label s_apo_8_387 
PLUMED:    scalar with label s_apo_6_387 
PLUMED:    scalar with label s_apo_10_389 
PLUMED:    scalar with label s_apo_64_139 
PLUMED:    scalar with label s_apo_10_391 
PLUMED:    scalar with label s_apo_169_297 
PLUMED:    scalar with label s_apo_25_391 
PLUMED:    scalar with label s_apo_26_393 
PLUMED:    scalar with label s_apo_25_297 
PLUMED:    scalar with label s_apo_294_396 
PLUMED:    scalar with label s_apo_296_394 
PLUMED:    scalar with label s_apo_66_292 
PLUMED:    scalar with label s_apo_6_385 
PLUMED:    scalar with label s_apo_62_128 
PLUMED:    scalar with label s_apo_183_203 
PLUMED:    scalar with label s_apo_295_298 
PLUMED:    scalar with label twist 
PLUMED:    scalar with label r_active_sq 
PLUMED:    scalar with label r_inactive_sq 
PLUMED:    scalar with label p_rmsd_twist_l0p1.s 
PLUMED:    scalar with label p_rmsd_twist_l0p1.z 
PLUMED:    scalar with label theta_rev 
PLUMED:    scalar with label theta_rev_deg 
PLUMED:    scalar with label uwall_z.bias 
PLUMED:    scalar with label uwall_z.force2 
PLUMED:    scalar with label opes_main.bias 
PLUMED:    scalar with label opes_main.rct 
PLUMED:    scalar with label opes_main.zed 
PLUMED:    scalar with label opes_main.neff 
PLUMED:    scalar with label opes_main.nker 
PLUMED:    scalar with label opes_polcore.bias 
PLUMED:    scalar with label opes_polcore.rct 
PLUMED:    scalar with label opes_polcore.zed 
PLUMED:    scalar with label opes_polcore.neff 
PLUMED:    scalar with label opes_polcore.nker 
PLUMED:    scalar with label opes_theta.bias 
PLUMED:    scalar with label opes_theta.rct 
PLUMED:    scalar with label opes_theta.zed 
PLUMED:    scalar with label opes_theta.neff 
PLUMED:    scalar with label opes_theta.nker 
PLUMED:   on file COLVAR
PLUMED:   with format  %12.6f
PLUMED: END FILE: plumed.dat
PLUMED: Timestep: 1.000000
PLUMED: KbT: 2.490000
PLUMED: Relevant bibliography:
PLUMED:   [1] The PLUMED consortium, Nat. Methods 16, 670 (2019)
PLUMED:   [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014)
PLUMED:   [3] M. Invernizzi and M. Parrinello, J. Phys. Chem. Lett. 11, 2731-2736 (2020)
PLUMED:   [4] M. Invernizzi and M. Parrinello, J. Chem. Theory Comput. 18, 3988-3996 (2022)
PLUMED: Please read and cite where appropriate!
PLUMED: Finished setup
PLUMED:                                               Cycles        Total      Average      Minimum      Maximum
PLUMED:                                                    1     0.024768     0.024768     0.024768     0.024768
