Project ID: plumID:22.043
Source: 290_525/7/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
STRIDE
the frequency with which molecules are reassembled
=1
ENTITY0
the atoms that make up a molecule that you wish to align
=1-328
ene:
ENERGY
Calculate the total potential energy of the simulation box. More details

CONTACTMAP
Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details
...
ATOMS1
the atoms involved in each of the contacts you wish to calculate
=15,315
SWITCH1
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.744}
WEIGHT1
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS2
the atoms involved in each of the contacts you wish to calculate
=16,314
SWITCH2
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.621}
WEIGHT2
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS3
the atoms involved in each of the contacts you wish to calculate
=16,315
SWITCH3
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.539}
WEIGHT3
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS4
the atoms involved in each of the contacts you wish to calculate
=16,318
SWITCH4
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.553}
WEIGHT4
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS5
the atoms involved in each of the contacts you wish to calculate
=16,319
SWITCH5
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.721}
WEIGHT5
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS6
the atoms involved in each of the contacts you wish to calculate
=17,284
SWITCH6
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.733}
WEIGHT6
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS7
the atoms involved in each of the contacts you wish to calculate
=17,312
SWITCH7
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.743}
WEIGHT7
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS8
the atoms involved in each of the contacts you wish to calculate
=17,314
SWITCH8
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.536}
WEIGHT8
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS9
the atoms involved in each of the contacts you wish to calculate
=17,315
SWITCH9
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.408}
WEIGHT9
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS10
the atoms involved in each of the contacts you wish to calculate
=17,318
SWITCH10
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.528}
WEIGHT10
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS11
the atoms involved in each of the contacts you wish to calculate
=17,319
SWITCH11
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.722}
WEIGHT11
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS12
the atoms involved in each of the contacts you wish to calculate
=18,314
SWITCH12
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564}
WEIGHT12
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS13
the atoms involved in each of the contacts you wish to calculate
=18,315
SWITCH13
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.551}
WEIGHT13
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS14
the atoms involved in each of the contacts you wish to calculate
=18,318
SWITCH14
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.436}
WEIGHT14
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS15
the atoms involved in each of the contacts you wish to calculate
=18,319
SWITCH15
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.565}
WEIGHT15
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS16
the atoms involved in each of the contacts you wish to calculate
=18,320
SWITCH16
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.565}
WEIGHT16
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS17
the atoms involved in each of the contacts you wish to calculate
=20,314
SWITCH17
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.736}
WEIGHT17
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS18
the atoms involved in each of the contacts you wish to calculate
=20,318
SWITCH18
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.577}
WEIGHT18
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS19
the atoms involved in each of the contacts you wish to calculate
=20,319
SWITCH19
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.650}
WEIGHT19
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS20
the atoms involved in each of the contacts you wish to calculate
=20,320
SWITCH20
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.589}
WEIGHT20
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS21
the atoms involved in each of the contacts you wish to calculate
=21,314
SWITCH21
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.747}
WEIGHT21
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS22
the atoms involved in each of the contacts you wish to calculate
=21,318
SWITCH22
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.560}
WEIGHT22
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS23
the atoms involved in each of the contacts you wish to calculate
=21,319
SWITCH23
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.569}
WEIGHT23
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS24
the atoms involved in each of the contacts you wish to calculate
=21,320
SWITCH24
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.462}
WEIGHT24
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS25
the atoms involved in each of the contacts you wish to calculate
=49,284
SWITCH25
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.745}
WEIGHT25
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS26
the atoms involved in each of the contacts you wish to calculate
=49,315
SWITCH26
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.737}
WEIGHT26
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS27
the atoms involved in each of the contacts you wish to calculate
=49,318
SWITCH27
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.703}
WEIGHT27
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS28
the atoms involved in each of the contacts you wish to calculate
=50,250
SWITCH28
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.713}
WEIGHT28
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS29
the atoms involved in each of the contacts you wish to calculate
=50,283
SWITCH29
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.618}
WEIGHT29
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS30
the atoms involved in each of the contacts you wish to calculate
=50,284
SWITCH30
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.538}
WEIGHT30
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS31
the atoms involved in each of the contacts you wish to calculate
=50,287
SWITCH31
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.553}
WEIGHT31
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS32
the atoms involved in each of the contacts you wish to calculate
=50,288
SWITCH32
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.720}
WEIGHT32
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS33
the atoms involved in each of the contacts you wish to calculate
=50,314
SWITCH33
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.622}
WEIGHT33
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS34
the atoms involved in each of the contacts you wish to calculate
=50,315
SWITCH34
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.579}
WEIGHT34
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS35
the atoms involved in each of the contacts you wish to calculate
=50,318
SWITCH35
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.602}
WEIGHT35
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS36
the atoms involved in each of the contacts you wish to calculate
=50,319
SWITCH36
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.730}
WEIGHT36
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS37
the atoms involved in each of the contacts you wish to calculate
=51,249
SWITCH37
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.713}
WEIGHT37
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS38
the atoms involved in each of the contacts you wish to calculate
=51,250
SWITCH38
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.628}
WEIGHT38
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS39
the atoms involved in each of the contacts you wish to calculate
=51,251
SWITCH39
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.736}
WEIGHT39
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS40
the atoms involved in each of the contacts you wish to calculate
=51,281
SWITCH40
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.742}
WEIGHT40
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS41
the atoms involved in each of the contacts you wish to calculate
=51,283
SWITCH41
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.534}
WEIGHT41
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS42
the atoms involved in each of the contacts you wish to calculate
=51,284
SWITCH42
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.408}
WEIGHT42
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS43
the atoms involved in each of the contacts you wish to calculate
=51,287
SWITCH43
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.529}
WEIGHT43
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS44
the atoms involved in each of the contacts you wish to calculate
=51,288
SWITCH44
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.723}
WEIGHT44
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS45
the atoms involved in each of the contacts you wish to calculate
=51,312
SWITCH45
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.742}
WEIGHT45
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS46
the atoms involved in each of the contacts you wish to calculate
=51,314
SWITCH46
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.592}
WEIGHT46
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS47
the atoms involved in each of the contacts you wish to calculate
=51,315
SWITCH47
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.495}
WEIGHT47
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS48
the atoms involved in each of the contacts you wish to calculate
=51,318
SWITCH48
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.623}
WEIGHT48
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS49
the atoms involved in each of the contacts you wish to calculate
=52,250
SWITCH49
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.737}
WEIGHT49
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS50
the atoms involved in each of the contacts you wish to calculate
=52,251
SWITCH50
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.689}
WEIGHT50
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS51
the atoms involved in each of the contacts you wish to calculate
=52,283
SWITCH51
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.563}
WEIGHT51
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS52
the atoms involved in each of the contacts you wish to calculate
=52,284
SWITCH52
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.552}
WEIGHT52
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS53
the atoms involved in each of the contacts you wish to calculate
=52,287
SWITCH53
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.437}
WEIGHT53
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS54
the atoms involved in each of the contacts you wish to calculate
=52,288
SWITCH54
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.567}
WEIGHT54
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS55
the atoms involved in each of the contacts you wish to calculate
=52,289
SWITCH55
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.566}
WEIGHT55
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS56
the atoms involved in each of the contacts you wish to calculate
=52,309
SWITCH56
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.738}
WEIGHT56
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS57
the atoms involved in each of the contacts you wish to calculate
=52,312
SWITCH57
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.695}
WEIGHT57
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS58
the atoms involved in each of the contacts you wish to calculate
=52,314
SWITCH58
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.589}
WEIGHT58
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS59
the atoms involved in each of the contacts you wish to calculate
=52,315
SWITCH59
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.606}
WEIGHT59
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS60
the atoms involved in each of the contacts you wish to calculate
=52,318
SWITCH60
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564}
WEIGHT60
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS61
the atoms involved in each of the contacts you wish to calculate
=52,319
SWITCH61
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.645}
WEIGHT61
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS62
the atoms involved in each of the contacts you wish to calculate
=52,320
SWITCH62
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.709}
WEIGHT62
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS63
the atoms involved in each of the contacts you wish to calculate
=54,283
SWITCH63
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.734}
WEIGHT63
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS64
the atoms involved in each of the contacts you wish to calculate
=54,284
SWITCH64
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.749}
WEIGHT64
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS65
the atoms involved in each of the contacts you wish to calculate
=54,287
SWITCH65
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.575}
WEIGHT65
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS66
the atoms involved in each of the contacts you wish to calculate
=54,288
SWITCH66
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.649}
WEIGHT66
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS67
the atoms involved in each of the contacts you wish to calculate
=54,289
SWITCH67
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.589}
WEIGHT67
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS68
the atoms involved in each of the contacts you wish to calculate
=54,314
SWITCH68
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.710}
WEIGHT68
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS69
the atoms involved in each of the contacts you wish to calculate
=54,318
SWITCH69
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.639}
WEIGHT69
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS70
the atoms involved in each of the contacts you wish to calculate
=54,319
SWITCH70
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.662}
WEIGHT70
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS71
the atoms involved in each of the contacts you wish to calculate
=54,320
SWITCH71
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.680}
WEIGHT71
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS72
the atoms involved in each of the contacts you wish to calculate
=55,254
SWITCH72
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.729}
WEIGHT72
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS73
the atoms involved in each of the contacts you wish to calculate
=55,283
SWITCH73
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.746}
WEIGHT73
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS74
the atoms involved in each of the contacts you wish to calculate
=55,287
SWITCH74
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.560}
WEIGHT74
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS75
the atoms involved in each of the contacts you wish to calculate
=55,288
SWITCH75
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.569}
WEIGHT75
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS76
the atoms involved in each of the contacts you wish to calculate
=55,289
SWITCH76
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.462}
WEIGHT76
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS77
the atoms involved in each of the contacts you wish to calculate
=55,309
SWITCH77
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.704}
WEIGHT77
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS78
the atoms involved in each of the contacts you wish to calculate
=55,314
SWITCH78
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.749}
WEIGHT78
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS79
the atoms involved in each of the contacts you wish to calculate
=55,318
SWITCH79
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.689}
WEIGHT79
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS80
the atoms involved in each of the contacts you wish to calculate
=55,319
SWITCH80
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.664}
WEIGHT80
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS81
the atoms involved in each of the contacts you wish to calculate
=55,320
SWITCH81
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.686}
WEIGHT81
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS82
the atoms involved in each of the contacts you wish to calculate
=58,318
SWITCH82
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.739}
WEIGHT82
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS83
the atoms involved in each of the contacts you wish to calculate
=58,320
SWITCH83
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.730}
WEIGHT83
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS84
the atoms involved in each of the contacts you wish to calculate
=82,250
SWITCH84
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.741}
WEIGHT84
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS85
the atoms involved in each of the contacts you wish to calculate
=84,249
SWITCH85
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.619}
WEIGHT85
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS86
the atoms involved in each of the contacts you wish to calculate
=84,250
SWITCH86
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.534}
WEIGHT86
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS87
the atoms involved in each of the contacts you wish to calculate
=84,251
SWITCH87
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564}
WEIGHT87
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS88
the atoms involved in each of the contacts you wish to calculate
=84,253
SWITCH88
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.736}
WEIGHT88
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS89
the atoms involved in each of the contacts you wish to calculate
=84,254
SWITCH89
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.747}
WEIGHT89
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS90
the atoms involved in each of the contacts you wish to calculate
=84,284
SWITCH90
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.717}
WEIGHT90
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS91
the atoms involved in each of the contacts you wish to calculate
=84,287
SWITCH91
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.732}
WEIGHT91
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS92
the atoms involved in each of the contacts you wish to calculate
=85,248
SWITCH92
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.746}
WEIGHT92
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS93
the atoms involved in each of the contacts you wish to calculate
=85,249
SWITCH93
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.538}
WEIGHT93
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS94
the atoms involved in each of the contacts you wish to calculate
=85,250
SWITCH94
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.408}
WEIGHT94
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS95
the atoms involved in each of the contacts you wish to calculate
=85,251
SWITCH95
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.551}
WEIGHT95
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS96
the atoms involved in each of the contacts you wish to calculate
=85,283
SWITCH96
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.717}
WEIGHT96
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS97
the atoms involved in each of the contacts you wish to calculate
=85,284
SWITCH97
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.610}
WEIGHT97
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS98
the atoms involved in each of the contacts you wish to calculate
=85,287
SWITCH98
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.716}
WEIGHT98
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS99
the atoms involved in each of the contacts you wish to calculate
=88,249
SWITCH99
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.551}
WEIGHT99
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS100
the atoms involved in each of the contacts you wish to calculate
=88,250
SWITCH100
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.527}
WEIGHT100
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS101
the atoms involved in each of the contacts you wish to calculate
=88,251
SWITCH101
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.435}
WEIGHT101
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS102
the atoms involved in each of the contacts you wish to calculate
=88,253
SWITCH102
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.575}
WEIGHT102
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS103
the atoms involved in each of the contacts you wish to calculate
=88,254
SWITCH103
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.560}
WEIGHT103
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS104
the atoms involved in each of the contacts you wish to calculate
=88,283
SWITCH104
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.731}
WEIGHT104
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS105
the atoms involved in each of the contacts you wish to calculate
=88,284
SWITCH105
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.715}
WEIGHT105
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS106
the atoms involved in each of the contacts you wish to calculate
=88,287
SWITCH106
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.664}
WEIGHT106
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS107
the atoms involved in each of the contacts you wish to calculate
=89,249
SWITCH107
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.720}
WEIGHT107
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS108
the atoms involved in each of the contacts you wish to calculate
=89,250
SWITCH108
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.722}
WEIGHT108
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS109
the atoms involved in each of the contacts you wish to calculate
=89,251
SWITCH109
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.566}
WEIGHT109
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS110
the atoms involved in each of the contacts you wish to calculate
=89,253
SWITCH110
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.650}
WEIGHT110
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS111
the atoms involved in each of the contacts you wish to calculate
=89,254
SWITCH111
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.570}
WEIGHT111
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS112
the atoms involved in each of the contacts you wish to calculate
=90,251
SWITCH112
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564}
WEIGHT112
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS113
the atoms involved in each of the contacts you wish to calculate
=90,253
SWITCH113
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.587}
WEIGHT113
A weight value for a given contact, by default is 1
=0.00877192982
ATOMS114
the atoms involved in each of the contacts you wish to calculate
=90,254
SWITCH114
The switching functions to use for each of the contacts in your map
={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.461}
WEIGHT114
A weight value for a given contact, by default is 1
=0.00877192982
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cmap
SUM
calculate the sum of all the contacts in the input
NOPBC
ignore the periodic boundary conditions when calculating distances
... CONTACTMAP
mt:
ECV_MULTITHERMAL
Expand a simulation to sample multiple temperatures simultaneously. More details
ARG
the label of the internal energy of the system
=ene
TEMP
temperature
=407.5
TEMP_MIN
the minimum of the temperature range
=290
TEMP_MAX
the maximum of the temperature range
=525 umb:
ECV_UMBRELLAS_LINE
Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More details
ARG
the input for this action is the scalar output from one or more other actions
=cmap
TEMP
temperature
=407.5
CV_MIN
the minimum of the CV range to be explored
=0
CV_MAX
the maximum of the CV range to be explored
=1
SIGMA
sigma of the umbrella Gaussians
=0.05
BARRIER
a guess of the free energy barrier to be overcome (better to stay higher than lower)
=100 opes:
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details
ARG
the label of the ECVs that define the expansion
=mt.*,umb
PACE
how often the bias is updated
=500
FILE
a file with the estimate of the relative Delta F for each component of the target and of the global c(t)
=../DELTAFS
WALKERS_MPI
switch on MPI version of multiple walkers

PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=500
ARG
the input for this action is the scalar output from one or more other actions
FILE
the name of the file on which to output these quantities
=colvar