Project ID: plumID:23.009
Source: chignolin/Distance_CV/TPI_deepTDA_trained_on_TICA/plumed.dat
Originally used with PLUMED version: 2.9
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
####################################
# >> Chignolin <<
####################################
#generated with gmx editconf -f topol.tpr -o reference.pdb, see https://www.plumed.org/doc-v2.7/user-doc/html/_m_o_l_i_n_f_o.html
=protein =chignolin-ref.pdb
=1-166
# Define CVs
# Select Calpha
PROTEIN: =1-166
CA: =5,26,47,61,73,88,102,109,123,147
# RMSD
rmsd_ca: =chignolin-ca.pdb =OPTIMAL
# END-TO-END DISTANCE
end: =5,147
# HBONDS
The DISTANCE action with label end calculates a scalar quantityhbonds: =23,145 =45,120 =56,100 =56,107 ={RATIONAL R_0=0.4 NN=6 MM=8}
The CONTACTMAP action with label hbonds calculates the following quantities: Quantity | Description |
hbonds.contact | By not using SUM or CMDIST each contact will be stored in a component |
ene:
# Define descriptors
=plumed-descriptors.dat
# The command:
# INCLUDE FILE=plumed-descriptors.dat
# ensures PLUMED loads the contents of the file called plumed-descriptors.dat
# The contents of this file are shown below (click the red comment to hide them).
####################################
# >> Chignolin <<
# Aux. file - list of descriptors
####################################
# Define Descriptors
dd_1-54: =1,54
The DISTANCE action with label dd_1-54 calculates a scalar quantitydd_1-152: =1,152
The DISTANCE action with label dd_1-152 calculates a scalar quantitydd_5-7: =5,7
The DISTANCE action with label dd_5-7 calculates a scalar quantitydd_5-32: =5,32
The DISTANCE action with label dd_5-32 calculates a scalar quantitydd_5-52: =5,52
The DISTANCE action with label dd_5-52 calculates a scalar quantitydd_5-81: =5,81
The DISTANCE action with label dd_5-81 calculates a scalar quantitydd_5-121: =5,121
The DISTANCE action with label dd_5-121 calculates a scalar quantitydd_5-147: =5,147
The DISTANCE action with label dd_5-147 calculates a scalar quantitydd_5-158: =5,158
The DISTANCE action with label dd_5-158 calculates a scalar quantitydd_7-54: =7,54
The DISTANCE action with label dd_7-54 calculates a scalar quantitydd_7-81: =7,81
The DISTANCE action with label dd_7-81 calculates a scalar quantitydd_7-82: =7,82
The DISTANCE action with label dd_7-82 calculates a scalar quantitydd_7-145: =7,145
The DISTANCE action with label dd_7-145 calculates a scalar quantitydd_7-158: =7,158
The DISTANCE action with label dd_7-158 calculates a scalar quantitydd_10-52: =10,52
The DISTANCE action with label dd_10-52 calculates a scalar quantitydd_10-53: =10,53
The DISTANCE action with label dd_10-53 calculates a scalar quantitydd_10-135: =10,135
The DISTANCE action with label dd_10-135 calculates a scalar quantitydd_10-147: =10,147
The DISTANCE action with label dd_10-147 calculates a scalar quantitydd_11-22: =11,22
The DISTANCE action with label dd_11-22 calculates a scalar quantitydd_11-23: =11,23
The DISTANCE action with label dd_11-23 calculates a scalar quantitydd_11-54: =11,54
The DISTANCE action with label dd_11-54 calculates a scalar quantitydd_11-164: =11,164
The DISTANCE action with label dd_11-164 calculates a scalar quantitydd_11-165: =11,165
The DISTANCE action with label dd_11-165 calculates a scalar quantitydd_13-32: =13,32
The DISTANCE action with label dd_13-32 calculates a scalar quantitydd_13-54: =13,54
The DISTANCE action with label dd_13-54 calculates a scalar quantitydd_13-135: =13,135
The DISTANCE action with label dd_13-135 calculates a scalar quantitydd_15-18: =15,18
The DISTANCE action with label dd_15-18 calculates a scalar quantitydd_16-49: =16,49
The DISTANCE action with label dd_16-49 calculates a scalar quantitydd_18-164: =18,164
The DISTANCE action with label dd_18-164 calculates a scalar quantitydd_18-165: =18,165
The DISTANCE action with label dd_18-165 calculates a scalar quantitydd_20-22: =20,22
The DISTANCE action with label dd_20-22 calculates a scalar quantitydd_20-23: =20,23
The DISTANCE action with label dd_20-23 calculates a scalar quantitydd_20-32: =20,32
The DISTANCE action with label dd_20-32 calculates a scalar quantitydd_20-57: =20,57
The DISTANCE action with label dd_20-57 calculates a scalar quantitydd_20-99: =20,99
The DISTANCE action with label dd_20-99 calculates a scalar quantitydd_20-120: =20,120
The DISTANCE action with label dd_20-120 calculates a scalar quantitydd_20-131: =20,131
The DISTANCE action with label dd_20-131 calculates a scalar quantitydd_20-158: =20,158
The DISTANCE action with label dd_20-158 calculates a scalar quantitydd_20-165: =20,165
The DISTANCE action with label dd_20-165 calculates a scalar quantitydd_22-28: =22,28
The DISTANCE action with label dd_22-28 calculates a scalar quantitydd_22-53: =22,53
The DISTANCE action with label dd_22-53 calculates a scalar quantitydd_22-164: =22,164
The DISTANCE action with label dd_22-164 calculates a scalar quantitydd_23-54: =23,54
The DISTANCE action with label dd_23-54 calculates a scalar quantitydd_23-85: =23,85
The DISTANCE action with label dd_23-85 calculates a scalar quantitydd_23-92: =23,92
The DISTANCE action with label dd_23-92 calculates a scalar quantitydd_23-106: =23,106
The DISTANCE action with label dd_23-106 calculates a scalar quantitydd_23-145: =23,145
The DISTANCE action with label dd_23-145 calculates a scalar quantitydd_23-160: =23,160
The DISTANCE action with label dd_23-160 calculates a scalar quantitydd_23-164: =23,164
The DISTANCE action with label dd_23-164 calculates a scalar quantitydd_26-32: =26,32
The DISTANCE action with label dd_26-32 calculates a scalar quantitydd_26-55: =26,55
The DISTANCE action with label dd_26-55 calculates a scalar quantitydd_26-109: =26,109
The DISTANCE action with label dd_26-109 calculates a scalar quantitydd_26-139: =26,139
The DISTANCE action with label dd_26-139 calculates a scalar quantitydd_26-166: =26,166
The DISTANCE action with label dd_26-166 calculates a scalar quantitydd_28-125: =28,125
The DISTANCE action with label dd_28-125 calculates a scalar quantitydd_31-58: =31,58
The DISTANCE action with label dd_31-58 calculates a scalar quantitydd_31-63: =31,63
The DISTANCE action with label dd_31-63 calculates a scalar quantitydd_31-100: =31,100
The DISTANCE action with label dd_31-100 calculates a scalar quantitydd_31-115: =31,115
The DISTANCE action with label dd_31-115 calculates a scalar quantitydd_31-144: =31,144
The DISTANCE action with label dd_31-144 calculates a scalar quantitydd_32-36: =32,36
The DISTANCE action with label dd_32-36 calculates a scalar quantitydd_32-63: =32,63
The DISTANCE action with label dd_32-63 calculates a scalar quantitydd_32-66: =32,66
The DISTANCE action with label dd_32-66 calculates a scalar quantitydd_32-69: =32,69
The DISTANCE action with label dd_32-69 calculates a scalar quantitydd_34-105: =34,105
The DISTANCE action with label dd_34-105 calculates a scalar quantitydd_34-128: =34,128
The DISTANCE action with label dd_34-128 calculates a scalar quantitydd_36-70: =36,70
The DISTANCE action with label dd_36-70 calculates a scalar quantitydd_36-102: =36,102
The DISTANCE action with label dd_36-102 calculates a scalar quantitydd_36-105: =36,105
The DISTANCE action with label dd_36-105 calculates a scalar quantitydd_36-131: =36,131
The DISTANCE action with label dd_36-131 calculates a scalar quantitydd_36-133: =36,133
The DISTANCE action with label dd_36-133 calculates a scalar quantitydd_36-137: =36,137
The DISTANCE action with label dd_36-137 calculates a scalar quantitydd_36-144: =36,144
The DISTANCE action with label dd_36-144 calculates a scalar quantitydd_37-66: =37,66
The DISTANCE action with label dd_37-66 calculates a scalar quantitydd_37-69: =37,69
The DISTANCE action with label dd_37-69 calculates a scalar quantitydd_37-109: =37,109
The DISTANCE action with label dd_37-109 calculates a scalar quantitydd_39-83: =39,83
The DISTANCE action with label dd_39-83 calculates a scalar quantitydd_39-137: =39,137
The DISTANCE action with label dd_39-137 calculates a scalar quantitydd_41-63: =41,63
The DISTANCE action with label dd_41-63 calculates a scalar quantitydd_41-141: =41,141
The DISTANCE action with label dd_41-141 calculates a scalar quantitydd_41-144: =41,144
The DISTANCE action with label dd_41-144 calculates a scalar quantitydd_43-100: =43,100
The DISTANCE action with label dd_43-100 calculates a scalar quantitydd_43-105: =43,105
The DISTANCE action with label dd_43-105 calculates a scalar quantitydd_43-120: =43,120
The DISTANCE action with label dd_43-120 calculates a scalar quantitydd_44-120: =44,120
The DISTANCE action with label dd_44-120 calculates a scalar quantitydd_44-152: =44,152
The DISTANCE action with label dd_44-152 calculates a scalar quantitydd_45-47: =45,47
The DISTANCE action with label dd_45-47 calculates a scalar quantitydd_45-54: =45,54
The DISTANCE action with label dd_45-54 calculates a scalar quantitydd_45-75: =45,75
The DISTANCE action with label dd_45-75 calculates a scalar quantitydd_45-147: =45,147
The DISTANCE action with label dd_45-147 calculates a scalar quantitydd_47-78: =47,78
The DISTANCE action with label dd_47-78 calculates a scalar quantitydd_49-54: =49,54
The DISTANCE action with label dd_49-54 calculates a scalar quantitydd_49-71: =49,71
The DISTANCE action with label dd_49-71 calculates a scalar quantitydd_49-111: =49,111
The DISTANCE action with label dd_49-111 calculates a scalar quantitydd_49-119: =49,119
The DISTANCE action with label dd_49-119 calculates a scalar quantitydd_52-57: =52,57
The DISTANCE action with label dd_52-57 calculates a scalar quantitydd_52-66: =52,66
The DISTANCE action with label dd_52-66 calculates a scalar quantitydd_52-71: =52,71
The DISTANCE action with label dd_52-71 calculates a scalar quantitydd_52-83: =52,83
The DISTANCE action with label dd_52-83 calculates a scalar quantitydd_52-86: =52,86
The DISTANCE action with label dd_52-86 calculates a scalar quantitydd_52-94: =52,94
The DISTANCE action with label dd_52-94 calculates a scalar quantitydd_52-144: =52,144
The DISTANCE action with label dd_52-144 calculates a scalar quantitydd_53-55: =53,55
The DISTANCE action with label dd_53-55 calculates a scalar quantitydd_53-63: =53,63
The DISTANCE action with label dd_53-63 calculates a scalar quantitydd_53-69: =53,69
The DISTANCE action with label dd_53-69 calculates a scalar quantitydd_53-73: =53,73
The DISTANCE action with label dd_53-73 calculates a scalar quantitydd_53-102: =53,102
The DISTANCE action with label dd_53-102 calculates a scalar quantitydd_54-66: =54,66
The DISTANCE action with label dd_54-66 calculates a scalar quantitydd_54-81: =54,81
The DISTANCE action with label dd_54-81 calculates a scalar quantitydd_54-85: =54,85
The DISTANCE action with label dd_54-85 calculates a scalar quantitydd_54-120: =54,120
The DISTANCE action with label dd_54-120 calculates a scalar quantitydd_55-56: =55,56
The DISTANCE action with label dd_55-56 calculates a scalar quantitydd_55-58: =55,58
The DISTANCE action with label dd_55-58 calculates a scalar quantitydd_55-69: =55,69
The DISTANCE action with label dd_55-69 calculates a scalar quantitydd_55-70: =55,70
The DISTANCE action with label dd_55-70 calculates a scalar quantitydd_56-82: =56,82
The DISTANCE action with label dd_56-82 calculates a scalar quantitydd_56-105: =56,105
The DISTANCE action with label dd_56-105 calculates a scalar quantitydd_57-69: =57,69
The DISTANCE action with label dd_57-69 calculates a scalar quantitydd_57-102: =57,102
The DISTANCE action with label dd_57-102 calculates a scalar quantitydd_58-94: =58,94
The DISTANCE action with label dd_58-94 calculates a scalar quantitydd_58-99: =58,99
The DISTANCE action with label dd_58-99 calculates a scalar quantitydd_61-70: =61,70
The DISTANCE action with label dd_61-70 calculates a scalar quantitydd_61-71: =61,71
The DISTANCE action with label dd_61-71 calculates a scalar quantitydd_61-100: =61,100
The DISTANCE action with label dd_61-100 calculates a scalar quantitydd_61-107: =61,107
The DISTANCE action with label dd_61-107 calculates a scalar quantitydd_63-70: =63,70
The DISTANCE action with label dd_63-70 calculates a scalar quantitydd_63-83: =63,83
The DISTANCE action with label dd_63-83 calculates a scalar quantitydd_63-90: =63,90
The DISTANCE action with label dd_63-90 calculates a scalar quantitydd_63-105: =63,105
The DISTANCE action with label dd_63-105 calculates a scalar quantitydd_63-107: =63,107
The DISTANCE action with label dd_63-107 calculates a scalar quantitydd_63-120: =63,120
The DISTANCE action with label dd_63-120 calculates a scalar quantitydd_66-78: =66,78
The DISTANCE action with label dd_66-78 calculates a scalar quantitydd_66-83: =66,83
The DISTANCE action with label dd_66-83 calculates a scalar quantitydd_66-100: =66,100
The DISTANCE action with label dd_66-100 calculates a scalar quantitydd_66-107: =66,107
The DISTANCE action with label dd_66-107 calculates a scalar quantitydd_70-78: =70,78
The DISTANCE action with label dd_70-78 calculates a scalar quantitydd_70-102: =70,102
The DISTANCE action with label dd_70-102 calculates a scalar quantitydd_71-75: =71,75
The DISTANCE action with label dd_71-75 calculates a scalar quantitydd_71-92: =71,92
The DISTANCE action with label dd_71-92 calculates a scalar quantitydd_71-100: =71,100
The DISTANCE action with label dd_71-100 calculates a scalar quantitydd_73-88: =73,88
The DISTANCE action with label dd_73-88 calculates a scalar quantitydd_78-99: =78,99
The DISTANCE action with label dd_78-99 calculates a scalar quantitydd_78-141: =78,141
The DISTANCE action with label dd_78-141 calculates a scalar quantitydd_81-92: =81,92
The DISTANCE action with label dd_81-92 calculates a scalar quantitydd_82-90: =82,90
The DISTANCE action with label dd_82-90 calculates a scalar quantitydd_82-92: =82,92
The DISTANCE action with label dd_82-92 calculates a scalar quantitydd_82-94: =82,94
The DISTANCE action with label dd_82-94 calculates a scalar quantitydd_82-137: =82,137
The DISTANCE action with label dd_82-137 calculates a scalar quantitydd_83-92: =83,92
The DISTANCE action with label dd_83-92 calculates a scalar quantitydd_84-86: =84,86
The DISTANCE action with label dd_84-86 calculates a scalar quantitydd_84-94: =84,94
The DISTANCE action with label dd_84-94 calculates a scalar quantitydd_84-106: =84,106
The DISTANCE action with label dd_84-106 calculates a scalar quantitydd_86-98: =86,98
The DISTANCE action with label dd_86-98 calculates a scalar quantitydd_86-100: =86,100
The DISTANCE action with label dd_86-100 calculates a scalar quantitydd_88-111: =88,111
The DISTANCE action with label dd_88-111 calculates a scalar quantitydd_88-113: =88,113
The DISTANCE action with label dd_88-113 calculates a scalar quantitydd_90-99: =90,99
The DISTANCE action with label dd_90-99 calculates a scalar quantitydd_90-107: =90,107
The DISTANCE action with label dd_90-107 calculates a scalar quantitydd_90-109: =90,109
The DISTANCE action with label dd_90-109 calculates a scalar quantitydd_90-121: =90,121
The DISTANCE action with label dd_90-121 calculates a scalar quantitydd_90-141: =90,141
The DISTANCE action with label dd_90-141 calculates a scalar quantitydd_90-153: =90,153
The DISTANCE action with label dd_90-153 calculates a scalar quantitydd_92-113: =92,113
The DISTANCE action with label dd_92-113 calculates a scalar quantitydd_92-119: =92,119
The DISTANCE action with label dd_92-119 calculates a scalar quantitydd_98-107: =98,107
The DISTANCE action with label dd_98-107 calculates a scalar quantitydd_100-113: =100,113
The DISTANCE action with label dd_100-113 calculates a scalar quantitydd_102-105: =102,105
The DISTANCE action with label dd_102-105 calculates a scalar quantitydd_102-139: =102,139
The DISTANCE action with label dd_102-139 calculates a scalar quantitydd_102-141: =102,141
The DISTANCE action with label dd_102-141 calculates a scalar quantitydd_105-111: =105,111
The DISTANCE action with label dd_105-111 calculates a scalar quantitydd_105-123: =105,123
The DISTANCE action with label dd_105-123 calculates a scalar quantitydd_106-109: =106,109
The DISTANCE action with label dd_106-109 calculates a scalar quantitydd_106-166: =106,166
The DISTANCE action with label dd_106-166 calculates a scalar quantitydd_107-139: =107,139
The DISTANCE action with label dd_107-139 calculates a scalar quantitydd_109-131: =109,131
The DISTANCE action with label dd_109-131 calculates a scalar quantitydd_113-115: =113,115
The DISTANCE action with label dd_113-115 calculates a scalar quantitydd_113-121: =113,121
The DISTANCE action with label dd_113-121 calculates a scalar quantitydd_113-129: =113,129
The DISTANCE action with label dd_113-129 calculates a scalar quantitydd_113-135: =113,135
The DISTANCE action with label dd_113-135 calculates a scalar quantitydd_113-141: =113,141
The DISTANCE action with label dd_113-141 calculates a scalar quantitydd_115-135: =115,135
The DISTANCE action with label dd_115-135 calculates a scalar quantitydd_119-145: =119,145
The DISTANCE action with label dd_119-145 calculates a scalar quantitydd_121-125: =121,125
The DISTANCE action with label dd_121-125 calculates a scalar quantitydd_121-145: =121,145
The DISTANCE action with label dd_121-145 calculates a scalar quantitydd_125-143: =125,143
The DISTANCE action with label dd_125-143 calculates a scalar quantitydd_125-160: =125,160
The DISTANCE action with label dd_125-160 calculates a scalar quantitydd_128-143: =128,143
The DISTANCE action with label dd_128-143 calculates a scalar quantitydd_128-164: =128,164
The DISTANCE action with label dd_128-164 calculates a scalar quantitydd_129-134: =129,134
The DISTANCE action with label dd_129-134 calculates a scalar quantitydd_129-152: =129,152
The DISTANCE action with label dd_129-152 calculates a scalar quantitydd_129-155: =129,155
The DISTANCE action with label dd_129-155 calculates a scalar quantitydd_129-160: =129,160
The DISTANCE action with label dd_129-160 calculates a scalar quantitydd_131-137: =131,137
The DISTANCE action with label dd_131-137 calculates a scalar quantitydd_131-149: =131,149
The DISTANCE action with label dd_131-149 calculates a scalar quantitydd_131-162: =131,162
The DISTANCE action with label dd_131-162 calculates a scalar quantitydd_133-137: =133,137
The DISTANCE action with label dd_133-137 calculates a scalar quantitydd_133-165: =133,165
The DISTANCE action with label dd_133-165 calculates a scalar quantitydd_135-139: =135,139
The DISTANCE action with label dd_135-139 calculates a scalar quantitydd_135-141: =135,141
The DISTANCE action with label dd_135-141 calculates a scalar quantitydd_135-153: =135,153
The DISTANCE action with label dd_135-153 calculates a scalar quantitydd_135-158: =135,158
The DISTANCE action with label dd_135-158 calculates a scalar quantitydd_135-166: =135,166
The DISTANCE action with label dd_135-166 calculates a scalar quantitydd_137-166: =137,166
The DISTANCE action with label dd_137-166 calculates a scalar quantitydd_139-165: =139,165
The DISTANCE action with label dd_139-165 calculates a scalar quantitydd_141-158: =141,158
The DISTANCE action with label dd_141-158 calculates a scalar quantitydd_144-153: =144,153
The DISTANCE action with label dd_144-153 calculates a scalar quantitydd_147-155: =147,155
The DISTANCE action with label dd_147-155 calculates a scalar quantitydd_149-164: =149,164
The DISTANCE action with label dd_149-164 calculates a scalar quantitydd_149-165: =149,165
The DISTANCE action with label dd_149-165 calculates a scalar quantitydd_153-160: =153,160
# --- End of included input ---
# Deep-LDA CV
# here deep.node-0 --> Deep-LDA 1
The DISTANCE action with label dd_153-160 calculates a scalar quantitydeepLDA: =model_deep_lda_210distances.ptc =dd_1-54,dd_1-152,dd_5-7,dd_5-32,dd_5-52,dd_5-81,dd_5-121,dd_5-147,dd_5-158,dd_7-54,dd_7-81,dd_7-82,dd_7-145,dd_7-158,dd_10-52,dd_10-53,dd_10-135,dd_10-147,dd_11-22,dd_11-23,dd_11-54,dd_11-164,dd_11-165,dd_13-32,dd_13-54,dd_13-135,dd_15-18,dd_16-49,dd_18-164,dd_18-165,dd_20-22,dd_20-23,dd_20-32,dd_20-57,dd_20-99,dd_20-120,dd_20-131,dd_20-158,dd_20-165,dd_22-28,dd_22-53,dd_22-164,dd_23-54,dd_23-85,dd_23-92,dd_23-106,dd_23-145,dd_23-160,dd_23-164,dd_26-32,dd_26-55,dd_26-109,dd_26-139,dd_26-166,dd_28-125,dd_31-58,dd_31-63,dd_31-100,dd_31-115,dd_31-144,dd_32-36,dd_32-63,dd_32-66,dd_32-69,dd_34-105,dd_34-128,dd_36-70,dd_36-102,dd_36-105,dd_36-131,dd_36-133,dd_36-137,dd_36-144,dd_37-66,dd_37-69,dd_37-109,dd_39-83,dd_39-137,dd_41-63,dd_41-141,dd_41-144,dd_43-100,dd_43-105,dd_43-120,dd_44-120,dd_44-152,dd_45-47,dd_45-54,dd_45-75,dd_45-147,dd_47-78,dd_49-54,dd_49-71,dd_49-111,dd_49-119,dd_52-57,dd_52-66,dd_52-71,dd_52-83,dd_52-86,dd_52-94,dd_52-144,dd_53-55,dd_53-63,dd_53-69,dd_53-73,dd_53-102,dd_54-66,dd_54-81,dd_54-85,dd_54-120,dd_55-56,dd_55-58,dd_55-69,dd_55-70,dd_56-82,dd_56-105,dd_57-69,dd_57-102,dd_58-94,dd_58-99,dd_61-70,dd_61-71,dd_61-100,dd_61-107,dd_63-70,dd_63-83,dd_63-90,dd_63-105,dd_63-107,dd_63-120,dd_66-78,dd_66-83,dd_66-100,dd_66-107,dd_70-78,dd_70-102,dd_71-75,dd_71-92,dd_71-100,dd_73-88,dd_78-99,dd_78-141,dd_81-92,dd_82-90,dd_82-92,dd_82-94,dd_82-137,dd_83-92,dd_84-86,dd_84-94,dd_84-106,dd_86-98,dd_86-100,dd_88-111,dd_88-113,dd_90-99,dd_90-107,dd_90-109,dd_90-121,dd_90-141,dd_90-153,dd_92-113,dd_92-119,dd_98-107,dd_100-113,dd_102-105,dd_102-139,dd_102-141,dd_105-111,dd_105-123,dd_106-109,dd_106-166,dd_107-139,dd_109-131,dd_113-115,dd_113-121,dd_113-129,dd_113-135,dd_113-141,dd_115-135,dd_119-145,dd_121-125,dd_121-145,dd_125-143,dd_125-160,dd_128-143,dd_128-164,dd_129-134,dd_129-152,dd_129-155,dd_129-160,dd_131-137,dd_131-149,dd_131-162,dd_133-137,dd_133-165,dd_135-139,dd_135-141,dd_135-153,dd_135-158,dd_135-166,dd_137-166,dd_139-165,dd_141-158,dd_144-153,dd_147-155,dd_149-164,dd_149-165,dd_153-160
# Deep-TICA CVs
# here deep.node-0 --> Deep-TICA 1
The PYTORCH_MODEL action with label deepLDA calculates the following quantities: Quantity | Description |
deepLDA.node | Model outputs |
deepTICA: =model_deep_tica_210distances.ptc =dd_1-54,dd_1-152,dd_5-7,dd_5-32,dd_5-52,dd_5-81,dd_5-121,dd_5-147,dd_5-158,dd_7-54,dd_7-81,dd_7-82,dd_7-145,dd_7-158,dd_10-52,dd_10-53,dd_10-135,dd_10-147,dd_11-22,dd_11-23,dd_11-54,dd_11-164,dd_11-165,dd_13-32,dd_13-54,dd_13-135,dd_15-18,dd_16-49,dd_18-164,dd_18-165,dd_20-22,dd_20-23,dd_20-32,dd_20-57,dd_20-99,dd_20-120,dd_20-131,dd_20-158,dd_20-165,dd_22-28,dd_22-53,dd_22-164,dd_23-54,dd_23-85,dd_23-92,dd_23-106,dd_23-145,dd_23-160,dd_23-164,dd_26-32,dd_26-55,dd_26-109,dd_26-139,dd_26-166,dd_28-125,dd_31-58,dd_31-63,dd_31-100,dd_31-115,dd_31-144,dd_32-36,dd_32-63,dd_32-66,dd_32-69,dd_34-105,dd_34-128,dd_36-70,dd_36-102,dd_36-105,dd_36-131,dd_36-133,dd_36-137,dd_36-144,dd_37-66,dd_37-69,dd_37-109,dd_39-83,dd_39-137,dd_41-63,dd_41-141,dd_41-144,dd_43-100,dd_43-105,dd_43-120,dd_44-120,dd_44-152,dd_45-47,dd_45-54,dd_45-75,dd_45-147,dd_47-78,dd_49-54,dd_49-71,dd_49-111,dd_49-119,dd_52-57,dd_52-66,dd_52-71,dd_52-83,dd_52-86,dd_52-94,dd_52-144,dd_53-55,dd_53-63,dd_53-69,dd_53-73,dd_53-102,dd_54-66,dd_54-81,dd_54-85,dd_54-120,dd_55-56,dd_55-58,dd_55-69,dd_55-70,dd_56-82,dd_56-105,dd_57-69,dd_57-102,dd_58-94,dd_58-99,dd_61-70,dd_61-71,dd_61-100,dd_61-107,dd_63-70,dd_63-83,dd_63-90,dd_63-105,dd_63-107,dd_63-120,dd_66-78,dd_66-83,dd_66-100,dd_66-107,dd_70-78,dd_70-102,dd_71-75,dd_71-92,dd_71-100,dd_73-88,dd_78-99,dd_78-141,dd_81-92,dd_82-90,dd_82-92,dd_82-94,dd_82-137,dd_83-92,dd_84-86,dd_84-94,dd_84-106,dd_86-98,dd_86-100,dd_88-111,dd_88-113,dd_90-99,dd_90-107,dd_90-109,dd_90-121,dd_90-141,dd_90-153,dd_92-113,dd_92-119,dd_98-107,dd_100-113,dd_102-105,dd_102-139,dd_102-141,dd_105-111,dd_105-123,dd_106-109,dd_106-166,dd_107-139,dd_109-131,dd_113-115,dd_113-121,dd_113-129,dd_113-135,dd_113-141,dd_115-135,dd_119-145,dd_121-125,dd_121-145,dd_125-143,dd_125-160,dd_128-143,dd_128-164,dd_129-134,dd_129-152,dd_129-155,dd_129-160,dd_131-137,dd_131-149,dd_131-162,dd_133-137,dd_133-165,dd_135-139,dd_135-141,dd_135-153,dd_135-158,dd_135-166,dd_137-166,dd_139-165,dd_141-158,dd_144-153,dd_147-155,dd_149-164,dd_149-165,dd_153-160
#Deep-TDA CV
The PYTORCH_MODEL action with label deepTICA calculates the following quantities: Quantity | Description |
deepTICA.node | Model outputs |
TPIdeepTDA: =chignolin_distance_three_states_TICA_model.pt =dd_1-54,dd_1-152,dd_5-7,dd_5-32,dd_5-52,dd_5-81,dd_5-121,dd_5-147,dd_5-158,dd_7-54,dd_7-81,dd_7-82,dd_7-145,dd_7-158,dd_10-52,dd_10-53,dd_10-135,dd_10-147,dd_11-22,dd_11-23,dd_11-54,dd_11-164,dd_11-165,dd_13-32,dd_13-54,dd_13-135,dd_15-18,dd_16-49,dd_18-164,dd_18-165,dd_20-22,dd_20-23,dd_20-32,dd_20-57,dd_20-99,dd_20-120,dd_20-131,dd_20-158,dd_20-165,dd_22-28,dd_22-53,dd_22-164,dd_23-54,dd_23-85,dd_23-92,dd_23-106,dd_23-145,dd_23-160,dd_23-164,dd_26-32,dd_26-55,dd_26-109,dd_26-139,dd_26-166,dd_28-125,dd_31-58,dd_31-63,dd_31-100,dd_31-115,dd_31-144,dd_32-36,dd_32-63,dd_32-66,dd_32-69,dd_34-105,dd_34-128,dd_36-70,dd_36-102,dd_36-105,dd_36-131,dd_36-133,dd_36-137,dd_36-144,dd_37-66,dd_37-69,dd_37-109,dd_39-83,dd_39-137,dd_41-63,dd_41-141,dd_41-144,dd_43-100,dd_43-105,dd_43-120,dd_44-120,dd_44-152,dd_45-47,dd_45-54,dd_45-75,dd_45-147,dd_47-78,dd_49-54,dd_49-71,dd_49-111,dd_49-119,dd_52-57,dd_52-66,dd_52-71,dd_52-83,dd_52-86,dd_52-94,dd_52-144,dd_53-55,dd_53-63,dd_53-69,dd_53-73,dd_53-102,dd_54-66,dd_54-81,dd_54-85,dd_54-120,dd_55-56,dd_55-58,dd_55-69,dd_55-70,dd_56-82,dd_56-105,dd_57-69,dd_57-102,dd_58-94,dd_58-99,dd_61-70,dd_61-71,dd_61-100,dd_61-107,dd_63-70,dd_63-83,dd_63-90,dd_63-105,dd_63-107,dd_63-120,dd_66-78,dd_66-83,dd_66-100,dd_66-107,dd_70-78,dd_70-102,dd_71-75,dd_71-92,dd_71-100,dd_73-88,dd_78-99,dd_78-141,dd_81-92,dd_82-90,dd_82-92,dd_82-94,dd_82-137,dd_83-92,dd_84-86,dd_84-94,dd_84-106,dd_86-98,dd_86-100,dd_88-111,dd_88-113,dd_90-99,dd_90-107,dd_90-109,dd_90-121,dd_90-141,dd_90-153,dd_92-113,dd_92-119,dd_98-107,dd_100-113,dd_102-105,dd_102-139,dd_102-141,dd_105-111,dd_105-123,dd_106-109,dd_106-166,dd_107-139,dd_109-131,dd_113-115,dd_113-121,dd_113-129,dd_113-135,dd_113-141,dd_115-135,dd_119-145,dd_121-125,dd_121-145,dd_125-143,dd_125-160,dd_128-143,dd_128-164,dd_129-134,dd_129-152,dd_129-155,dd_129-160,dd_131-137,dd_131-149,dd_131-162,dd_133-137,dd_133-165,dd_135-139,dd_135-141,dd_135-153,dd_135-158,dd_135-166,dd_137-166,dd_139-165,dd_141-158,dd_144-153,dd_147-155,dd_149-164,dd_149-165,dd_153-160
#HLDA
The PYTORCH_MODEL action with label TPIdeepTDA calculates the following quantities: Quantity | Description |
TPIdeepTDA.node | Model outputs |
d1: =23,146 ={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
The CONTACTMAP action with label d1 calculates the following quantities: Quantity | Description |
d1.contact | By not using SUM or CMDIST each contact will be stored in a component |
d2: =120,46 ={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
The CONTACTMAP action with label d2 calculates the following quantities: Quantity | Description |
d2.contact | By not using SUM or CMDIST each contact will be stored in a component |
d3: =56,101 ={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
The CONTACTMAP action with label d3 calculates the following quantities: Quantity | Description |
d3.contact | By not using SUM or CMDIST each contact will be stored in a component |
d4: =56,108 ={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
The CONTACTMAP action with label d4 calculates the following quantities: Quantity | Description |
d4.contact | By not using SUM or CMDIST each contact will be stored in a component |
d5: =87,101 ={RATIONAL R_0=0.15 D_0=0.08 NN=6 MM=8}
The CONTACTMAP action with label d5 calculates the following quantities: Quantity | Description |
d5.contact | By not using SUM or CMDIST each contact will be stored in a component |
d6: =72,87 ={RATIONAL R_0=0.12 D_0=0.17 NN=6 MM=8}
The CONTACTMAP action with label d6 calculates the following quantities: Quantity | Description |
d6.contact | By not using SUM or CMDIST each contact will be stored in a component |
hlda: =d1.contact-1,d2.contact-1,d3.contact-1,d4.contact-1,d5.contact-1,d6.contact-1 =0.6188,0.5975,0.5045,-0.0708,0.0217,0.0140 =NO
...
=opes
=TPIdeepTDA.node-0
=Kernels.data
=compressed.Kernels
=compressed.Kernels
=500
=340
=40
=0.2
=NO
... OPES_METAD
# PRINT
The OPES_METAD action with label opes calculates the following quantities: Quantity | Description |
opes.bias | the instantaneous value of the bias potential |
opes.rct | estimate of c(t) |
opes.zed | estimate of Z_n |
opes.neff | effective sample size |
opes.nker | total number of compressed kernels used to represent the bias |
=500 =hlda,rmsd_ca,deepLDA.node-0,deepTICA.node-0,TPIdeepTDA.node-0,opes.bias =COLVARb
=500 =COLVAR