Project ID: plumID:23.000
Source: plumed_PT.13.dat
Originally used with PLUMED version: 2.3.1
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 onv2.10
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

wte:
METAD
Used to performed metadynamics on one or more collective variables. More details
ARG
the labels of the scalars on which the bias will act
=ene
PACE
the frequency for hill addition
=2000
HEIGHT
the heights of the Gaussian hills
=1.5
SIGMA
the widths of the Gaussian hills
=600.0
FILE
a file in which the list of added hills is stored
=data/hills/HILLS_PTWTE
BIASFACTOR
use well tempered metadynamics and use this bias factor
=25.0
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=475.0
GRID_MIN
the lower bounds for the grid
=-522889.3
GRID_MAX
the upper bounds for the grid
=348592.9
#monitor energy and bias potential
PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=5000
ARG
the labels of the values that you would like to print to the file
=ene
FILE
the name of the file on which to output these quantities
=data/colvar/COLVAR_PTWTE
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
wtm:
METAD
Used to performed metadynamics on one or more collective variables. More details
ARG
the labels of the scalars on which the bias will act
=cmap
PACE
the frequency for hill addition
=1000
HEIGHT
the heights of the Gaussian hills
=1.8
SIGMA
the widths of the Gaussian hills
=0.01
FILE
a file in which the list of added hills is stored
=data/hills/hills
BIASFACTOR
use well tempered metadynamics and use this bias factor
=25
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=475.0
INTERVAL
one dimensional lower and upper limits, outside the limits the system will not feel the biasing force
=0.01,0.99
GRID_MIN
the lower bounds for the grid
=-0.05
GRID_MAX
the upper bounds for the grid
=1.05
lw:
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=cmap
AT
the positions of the wall
=0.01
KAPPA
the force constant for the wall
=75000 uw:
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=cmap
AT
the positions of the wall
=0.99
KAPPA
the force constant for the wall
=75000
PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=1000
ARG
the labels of the values that you would like to print to the file
=cmap,wtm.bias,lw.bias,uw.bias
FILE
the name of the file on which to output these quantities
=data/colvar/colvar