PLUMED-NEST

Project ID: plumID:23.000
Source: plumed_PT.9.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

WHOLEMOLECULESThis 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 ENTITY0the atoms that make up a molecule that you wish to align=1-328

The WHOLEMOLECULES action with label  calculates somethingeneThe ENERGY action with label ene calculates the following quantities:
 Quantity   
 Type   
 Description  
ene
scalar
the internal energy: ENERGYCalculate the total potential energy of the simulation box. More details

wteThe METAD action with label wte calculates the following quantities:
 Quantity   
 Type   
 Description  
wte.bias
scalar
the instantaneous value of the bias potential: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=ene PACEthe frequency for hill addition=2000 HEIGHTthe heights of the Gaussian hills=1.5 SIGMAthe widths of the Gaussian hills=600.0 FILE a file in which the list of added hills is stored=data/hills/HILLS_PTWTE BIASFACTORuse well tempered metadynamics and use this bias factor=25.0 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=412.4 GRID_MINthe lower bounds for the grid=-540477.6 GRID_MAXthe upper bounds for the grid=360318.4 

#monitor energy and bias potential
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=5000 ARGthe labels of the values that you would like to print to the file=ene FILEthe name of the file on which to output these quantities=data/colvar/COLVAR_PTWTE

CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ...
ATOMS1the atoms involved in each of the contacts you wish to calculate=15,315  SWITCH1The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.744} WEIGHT1A weight value for a given contact, by default is 1=0.00877192982
ATOMS2the atoms involved in each of the contacts you wish to calculate=16,314  SWITCH2The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.621} WEIGHT2A weight value for a given contact, by default is 1=0.00877192982
ATOMS3the atoms involved in each of the contacts you wish to calculate=16,315  SWITCH3The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.539} WEIGHT3A weight value for a given contact, by default is 1=0.00877192982
ATOMS4the atoms involved in each of the contacts you wish to calculate=16,318  SWITCH4The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.553} WEIGHT4A weight value for a given contact, by default is 1=0.00877192982
ATOMS5the atoms involved in each of the contacts you wish to calculate=16,319  SWITCH5The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.721} WEIGHT5A weight value for a given contact, by default is 1=0.00877192982
ATOMS6the atoms involved in each of the contacts you wish to calculate=17,284  SWITCH6The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.733} WEIGHT6A weight value for a given contact, by default is 1=0.00877192982
ATOMS7the atoms involved in each of the contacts you wish to calculate=17,312  SWITCH7The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.743} WEIGHT7A weight value for a given contact, by default is 1=0.00877192982
ATOMS8the atoms involved in each of the contacts you wish to calculate=17,314  SWITCH8The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.536} WEIGHT8A weight value for a given contact, by default is 1=0.00877192982
ATOMS9the atoms involved in each of the contacts you wish to calculate=17,315  SWITCH9The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.408} WEIGHT9A weight value for a given contact, by default is 1=0.00877192982
ATOMS10the atoms involved in each of the contacts you wish to calculate=17,318  SWITCH10The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.528} WEIGHT10A weight value for a given contact, by default is 1=0.00877192982
ATOMS11the atoms involved in each of the contacts you wish to calculate=17,319  SWITCH11The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.722} WEIGHT11A weight value for a given contact, by default is 1=0.00877192982
ATOMS12the atoms involved in each of the contacts you wish to calculate=18,314  SWITCH12The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564} WEIGHT12A weight value for a given contact, by default is 1=0.00877192982
ATOMS13the atoms involved in each of the contacts you wish to calculate=18,315  SWITCH13The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.551} WEIGHT13A weight value for a given contact, by default is 1=0.00877192982
ATOMS14the atoms involved in each of the contacts you wish to calculate=18,318  SWITCH14The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.436} WEIGHT14A weight value for a given contact, by default is 1=0.00877192982
ATOMS15the atoms involved in each of the contacts you wish to calculate=18,319  SWITCH15The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.565} WEIGHT15A weight value for a given contact, by default is 1=0.00877192982
ATOMS16the atoms involved in each of the contacts you wish to calculate=18,320  SWITCH16The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.565} WEIGHT16A weight value for a given contact, by default is 1=0.00877192982
ATOMS17the atoms involved in each of the contacts you wish to calculate=20,314  SWITCH17The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.736} WEIGHT17A weight value for a given contact, by default is 1=0.00877192982
ATOMS18the atoms involved in each of the contacts you wish to calculate=20,318  SWITCH18The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.577} WEIGHT18A weight value for a given contact, by default is 1=0.00877192982
ATOMS19the atoms involved in each of the contacts you wish to calculate=20,319  SWITCH19The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.650} WEIGHT19A weight value for a given contact, by default is 1=0.00877192982
ATOMS20the atoms involved in each of the contacts you wish to calculate=20,320  SWITCH20The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.589} WEIGHT20A weight value for a given contact, by default is 1=0.00877192982
ATOMS21the atoms involved in each of the contacts you wish to calculate=21,314  SWITCH21The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.747} WEIGHT21A weight value for a given contact, by default is 1=0.00877192982
ATOMS22the atoms involved in each of the contacts you wish to calculate=21,318  SWITCH22The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.560} WEIGHT22A weight value for a given contact, by default is 1=0.00877192982
ATOMS23the atoms involved in each of the contacts you wish to calculate=21,319  SWITCH23The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.569} WEIGHT23A weight value for a given contact, by default is 1=0.00877192982
ATOMS24the atoms involved in each of the contacts you wish to calculate=21,320  SWITCH24The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.462} WEIGHT24A weight value for a given contact, by default is 1=0.00877192982
ATOMS25the atoms involved in each of the contacts you wish to calculate=49,284  SWITCH25The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.745} WEIGHT25A weight value for a given contact, by default is 1=0.00877192982
ATOMS26the atoms involved in each of the contacts you wish to calculate=49,315  SWITCH26The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.737} WEIGHT26A weight value for a given contact, by default is 1=0.00877192982
ATOMS27the atoms involved in each of the contacts you wish to calculate=49,318  SWITCH27The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.703} WEIGHT27A weight value for a given contact, by default is 1=0.00877192982
ATOMS28the atoms involved in each of the contacts you wish to calculate=50,250  SWITCH28The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.713} WEIGHT28A weight value for a given contact, by default is 1=0.00877192982
ATOMS29the atoms involved in each of the contacts you wish to calculate=50,283  SWITCH29The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.618} WEIGHT29A weight value for a given contact, by default is 1=0.00877192982
ATOMS30the atoms involved in each of the contacts you wish to calculate=50,284  SWITCH30The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.538} WEIGHT30A weight value for a given contact, by default is 1=0.00877192982
ATOMS31the atoms involved in each of the contacts you wish to calculate=50,287  SWITCH31The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.553} WEIGHT31A weight value for a given contact, by default is 1=0.00877192982
ATOMS32the atoms involved in each of the contacts you wish to calculate=50,288  SWITCH32The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.720} WEIGHT32A weight value for a given contact, by default is 1=0.00877192982
ATOMS33the atoms involved in each of the contacts you wish to calculate=50,314  SWITCH33The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.622} WEIGHT33A weight value for a given contact, by default is 1=0.00877192982
ATOMS34the atoms involved in each of the contacts you wish to calculate=50,315  SWITCH34The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.579} WEIGHT34A weight value for a given contact, by default is 1=0.00877192982
ATOMS35the atoms involved in each of the contacts you wish to calculate=50,318  SWITCH35The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.602} WEIGHT35A weight value for a given contact, by default is 1=0.00877192982
ATOMS36the atoms involved in each of the contacts you wish to calculate=50,319  SWITCH36The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.730} WEIGHT36A weight value for a given contact, by default is 1=0.00877192982
ATOMS37the atoms involved in each of the contacts you wish to calculate=51,249  SWITCH37The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.713} WEIGHT37A weight value for a given contact, by default is 1=0.00877192982
ATOMS38the atoms involved in each of the contacts you wish to calculate=51,250  SWITCH38The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.628} WEIGHT38A weight value for a given contact, by default is 1=0.00877192982
ATOMS39the atoms involved in each of the contacts you wish to calculate=51,251  SWITCH39The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.736} WEIGHT39A weight value for a given contact, by default is 1=0.00877192982
ATOMS40the atoms involved in each of the contacts you wish to calculate=51,281  SWITCH40The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.742} WEIGHT40A weight value for a given contact, by default is 1=0.00877192982
ATOMS41the atoms involved in each of the contacts you wish to calculate=51,283  SWITCH41The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.534} WEIGHT41A weight value for a given contact, by default is 1=0.00877192982
ATOMS42the atoms involved in each of the contacts you wish to calculate=51,284  SWITCH42The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.408} WEIGHT42A weight value for a given contact, by default is 1=0.00877192982
ATOMS43the atoms involved in each of the contacts you wish to calculate=51,287  SWITCH43The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.529} WEIGHT43A weight value for a given contact, by default is 1=0.00877192982
ATOMS44the atoms involved in each of the contacts you wish to calculate=51,288  SWITCH44The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.723} WEIGHT44A weight value for a given contact, by default is 1=0.00877192982
ATOMS45the atoms involved in each of the contacts you wish to calculate=51,312  SWITCH45The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.742} WEIGHT45A weight value for a given contact, by default is 1=0.00877192982
ATOMS46the atoms involved in each of the contacts you wish to calculate=51,314  SWITCH46The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.592} WEIGHT46A weight value for a given contact, by default is 1=0.00877192982
ATOMS47the atoms involved in each of the contacts you wish to calculate=51,315  SWITCH47The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.495} WEIGHT47A weight value for a given contact, by default is 1=0.00877192982
ATOMS48the atoms involved in each of the contacts you wish to calculate=51,318  SWITCH48The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.623} WEIGHT48A weight value for a given contact, by default is 1=0.00877192982
ATOMS49the atoms involved in each of the contacts you wish to calculate=52,250  SWITCH49The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.737} WEIGHT49A weight value for a given contact, by default is 1=0.00877192982
ATOMS50the atoms involved in each of the contacts you wish to calculate=52,251  SWITCH50The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.689} WEIGHT50A weight value for a given contact, by default is 1=0.00877192982
ATOMS51the atoms involved in each of the contacts you wish to calculate=52,283  SWITCH51The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.563} WEIGHT51A weight value for a given contact, by default is 1=0.00877192982
ATOMS52the atoms involved in each of the contacts you wish to calculate=52,284  SWITCH52The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.552} WEIGHT52A weight value for a given contact, by default is 1=0.00877192982
ATOMS53the atoms involved in each of the contacts you wish to calculate=52,287  SWITCH53The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.437} WEIGHT53A weight value for a given contact, by default is 1=0.00877192982
ATOMS54the atoms involved in each of the contacts you wish to calculate=52,288  SWITCH54The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.567} WEIGHT54A weight value for a given contact, by default is 1=0.00877192982
ATOMS55the atoms involved in each of the contacts you wish to calculate=52,289  SWITCH55The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.566} WEIGHT55A weight value for a given contact, by default is 1=0.00877192982
ATOMS56the atoms involved in each of the contacts you wish to calculate=52,309  SWITCH56The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.738} WEIGHT56A weight value for a given contact, by default is 1=0.00877192982
ATOMS57the atoms involved in each of the contacts you wish to calculate=52,312  SWITCH57The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.695} WEIGHT57A weight value for a given contact, by default is 1=0.00877192982
ATOMS58the atoms involved in each of the contacts you wish to calculate=52,314  SWITCH58The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.589} WEIGHT58A weight value for a given contact, by default is 1=0.00877192982
ATOMS59the atoms involved in each of the contacts you wish to calculate=52,315  SWITCH59The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.606} WEIGHT59A weight value for a given contact, by default is 1=0.00877192982
ATOMS60the atoms involved in each of the contacts you wish to calculate=52,318  SWITCH60The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564} WEIGHT60A weight value for a given contact, by default is 1=0.00877192982
ATOMS61the atoms involved in each of the contacts you wish to calculate=52,319  SWITCH61The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.645} WEIGHT61A weight value for a given contact, by default is 1=0.00877192982
ATOMS62the atoms involved in each of the contacts you wish to calculate=52,320  SWITCH62The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.709} WEIGHT62A weight value for a given contact, by default is 1=0.00877192982
ATOMS63the atoms involved in each of the contacts you wish to calculate=54,283  SWITCH63The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.734} WEIGHT63A weight value for a given contact, by default is 1=0.00877192982
ATOMS64the atoms involved in each of the contacts you wish to calculate=54,284  SWITCH64The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.749} WEIGHT64A weight value for a given contact, by default is 1=0.00877192982
ATOMS65the atoms involved in each of the contacts you wish to calculate=54,287  SWITCH65The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.575} WEIGHT65A weight value for a given contact, by default is 1=0.00877192982
ATOMS66the atoms involved in each of the contacts you wish to calculate=54,288  SWITCH66The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.649} WEIGHT66A weight value for a given contact, by default is 1=0.00877192982
ATOMS67the atoms involved in each of the contacts you wish to calculate=54,289  SWITCH67The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.589} WEIGHT67A weight value for a given contact, by default is 1=0.00877192982
ATOMS68the atoms involved in each of the contacts you wish to calculate=54,314  SWITCH68The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.710} WEIGHT68A weight value for a given contact, by default is 1=0.00877192982
ATOMS69the atoms involved in each of the contacts you wish to calculate=54,318  SWITCH69The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.639} WEIGHT69A weight value for a given contact, by default is 1=0.00877192982
ATOMS70the atoms involved in each of the contacts you wish to calculate=54,319  SWITCH70The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.662} WEIGHT70A weight value for a given contact, by default is 1=0.00877192982
ATOMS71the atoms involved in each of the contacts you wish to calculate=54,320  SWITCH71The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.680} WEIGHT71A weight value for a given contact, by default is 1=0.00877192982
ATOMS72the atoms involved in each of the contacts you wish to calculate=55,254  SWITCH72The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.729} WEIGHT72A weight value for a given contact, by default is 1=0.00877192982
ATOMS73the atoms involved in each of the contacts you wish to calculate=55,283  SWITCH73The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.746} WEIGHT73A weight value for a given contact, by default is 1=0.00877192982
ATOMS74the atoms involved in each of the contacts you wish to calculate=55,287  SWITCH74The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.560} WEIGHT74A weight value for a given contact, by default is 1=0.00877192982
ATOMS75the atoms involved in each of the contacts you wish to calculate=55,288  SWITCH75The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.569} WEIGHT75A weight value for a given contact, by default is 1=0.00877192982
ATOMS76the atoms involved in each of the contacts you wish to calculate=55,289  SWITCH76The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.462} WEIGHT76A weight value for a given contact, by default is 1=0.00877192982
ATOMS77the atoms involved in each of the contacts you wish to calculate=55,309  SWITCH77The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.704} WEIGHT77A weight value for a given contact, by default is 1=0.00877192982
ATOMS78the atoms involved in each of the contacts you wish to calculate=55,314  SWITCH78The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.749} WEIGHT78A weight value for a given contact, by default is 1=0.00877192982
ATOMS79the atoms involved in each of the contacts you wish to calculate=55,318  SWITCH79The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.689} WEIGHT79A weight value for a given contact, by default is 1=0.00877192982
ATOMS80the atoms involved in each of the contacts you wish to calculate=55,319  SWITCH80The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.664} WEIGHT80A weight value for a given contact, by default is 1=0.00877192982
ATOMS81the atoms involved in each of the contacts you wish to calculate=55,320  SWITCH81The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.686} WEIGHT81A weight value for a given contact, by default is 1=0.00877192982
ATOMS82the atoms involved in each of the contacts you wish to calculate=58,318  SWITCH82The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.739} WEIGHT82A weight value for a given contact, by default is 1=0.00877192982
ATOMS83the atoms involved in each of the contacts you wish to calculate=58,320  SWITCH83The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.730} WEIGHT83A weight value for a given contact, by default is 1=0.00877192982
ATOMS84the atoms involved in each of the contacts you wish to calculate=82,250  SWITCH84The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.741} WEIGHT84A weight value for a given contact, by default is 1=0.00877192982
ATOMS85the atoms involved in each of the contacts you wish to calculate=84,249  SWITCH85The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.619} WEIGHT85A weight value for a given contact, by default is 1=0.00877192982
ATOMS86the atoms involved in each of the contacts you wish to calculate=84,250  SWITCH86The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.534} WEIGHT86A weight value for a given contact, by default is 1=0.00877192982
ATOMS87the atoms involved in each of the contacts you wish to calculate=84,251  SWITCH87The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564} WEIGHT87A weight value for a given contact, by default is 1=0.00877192982
ATOMS88the atoms involved in each of the contacts you wish to calculate=84,253  SWITCH88The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.736} WEIGHT88A weight value for a given contact, by default is 1=0.00877192982
ATOMS89the atoms involved in each of the contacts you wish to calculate=84,254  SWITCH89The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.747} WEIGHT89A weight value for a given contact, by default is 1=0.00877192982
ATOMS90the atoms involved in each of the contacts you wish to calculate=84,284  SWITCH90The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.717} WEIGHT90A weight value for a given contact, by default is 1=0.00877192982
ATOMS91the atoms involved in each of the contacts you wish to calculate=84,287  SWITCH91The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.732} WEIGHT91A weight value for a given contact, by default is 1=0.00877192982
ATOMS92the atoms involved in each of the contacts you wish to calculate=85,248  SWITCH92The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.746} WEIGHT92A weight value for a given contact, by default is 1=0.00877192982
ATOMS93the atoms involved in each of the contacts you wish to calculate=85,249  SWITCH93The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.538} WEIGHT93A weight value for a given contact, by default is 1=0.00877192982
ATOMS94the atoms involved in each of the contacts you wish to calculate=85,250  SWITCH94The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.408} WEIGHT94A weight value for a given contact, by default is 1=0.00877192982
ATOMS95the atoms involved in each of the contacts you wish to calculate=85,251  SWITCH95The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.551} WEIGHT95A weight value for a given contact, by default is 1=0.00877192982
ATOMS96the atoms involved in each of the contacts you wish to calculate=85,283  SWITCH96The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.717} WEIGHT96A weight value for a given contact, by default is 1=0.00877192982
ATOMS97the atoms involved in each of the contacts you wish to calculate=85,284  SWITCH97The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.610} WEIGHT97A weight value for a given contact, by default is 1=0.00877192982
ATOMS98the atoms involved in each of the contacts you wish to calculate=85,287  SWITCH98The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.716} WEIGHT98A weight value for a given contact, by default is 1=0.00877192982
ATOMS99the atoms involved in each of the contacts you wish to calculate=88,249  SWITCH99The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.551} WEIGHT99A weight value for a given contact, by default is 1=0.00877192982
ATOMS100the atoms involved in each of the contacts you wish to calculate=88,250  SWITCH100The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.527} WEIGHT100A weight value for a given contact, by default is 1=0.00877192982
ATOMS101the atoms involved in each of the contacts you wish to calculate=88,251  SWITCH101The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.435} WEIGHT101A weight value for a given contact, by default is 1=0.00877192982
ATOMS102the atoms involved in each of the contacts you wish to calculate=88,253  SWITCH102The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.575} WEIGHT102A weight value for a given contact, by default is 1=0.00877192982
ATOMS103the atoms involved in each of the contacts you wish to calculate=88,254  SWITCH103The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.560} WEIGHT103A weight value for a given contact, by default is 1=0.00877192982
ATOMS104the atoms involved in each of the contacts you wish to calculate=88,283  SWITCH104The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.731} WEIGHT104A weight value for a given contact, by default is 1=0.00877192982
ATOMS105the atoms involved in each of the contacts you wish to calculate=88,284  SWITCH105The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.715} WEIGHT105A weight value for a given contact, by default is 1=0.00877192982
ATOMS106the atoms involved in each of the contacts you wish to calculate=88,287  SWITCH106The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.664} WEIGHT106A weight value for a given contact, by default is 1=0.00877192982
ATOMS107the atoms involved in each of the contacts you wish to calculate=89,249  SWITCH107The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.720} WEIGHT107A weight value for a given contact, by default is 1=0.00877192982
ATOMS108the atoms involved in each of the contacts you wish to calculate=89,250  SWITCH108The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.722} WEIGHT108A weight value for a given contact, by default is 1=0.00877192982
ATOMS109the atoms involved in each of the contacts you wish to calculate=89,251  SWITCH109The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.566} WEIGHT109A weight value for a given contact, by default is 1=0.00877192982
ATOMS110the atoms involved in each of the contacts you wish to calculate=89,253  SWITCH110The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.650} WEIGHT110A weight value for a given contact, by default is 1=0.00877192982
ATOMS111the atoms involved in each of the contacts you wish to calculate=89,254  SWITCH111The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.570} WEIGHT111A weight value for a given contact, by default is 1=0.00877192982
ATOMS112the atoms involved in each of the contacts you wish to calculate=90,251  SWITCH112The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.564} WEIGHT112A weight value for a given contact, by default is 1=0.00877192982
ATOMS113the atoms involved in each of the contacts you wish to calculate=90,253  SWITCH113The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.587} WEIGHT113A weight value for a given contact, by default is 1=0.00877192982
ATOMS114the atoms involved in each of the contacts you wish to calculate=90,254  SWITCH114The switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={Q R_0=0.01 BETA=50 LAMBDA=1.0 REF=0.461} WEIGHT114A weight value for a given contact, by default is 1=0.00877192982
LABELa label for the action so that its output can be referenced in the input to other actions=cmapThe CONTACTMAP action with label cmap calculates the following quantities:
 Quantity   
 Type   
 Description  
cmap
scalar
the sum of all the switching function on all the distances
SUM calculate the sum of all the contacts in the input
NOPBC ignore the periodic boundary conditions when calculating distances
... CONTACTMAP

wtmThe METAD action with label wtm calculates the following quantities:
 Quantity   
 Type   
 Description  
wtm.bias
scalar
the instantaneous value of the bias potential: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=cmap PACEthe frequency for hill addition=1000 HEIGHTthe heights of the Gaussian hills=1.8 SIGMAthe widths of the Gaussian hills=0.01 FILE a file in which the list of added hills is stored=data/hills/hills BIASFACTORuse well tempered metadynamics and use this bias factor=25 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=412.4 INTERVALone dimensional lower and upper limits, outside the limits the system will not feel the biasing force=0.01,0.99 GRID_MINthe lower bounds for the grid=-0.05 GRID_MAXthe upper bounds for the grid=1.05

lwThe LOWER_WALLS action with label lw calculates the following quantities:
 Quantity   
 Type   
 Description  
lw.bias
scalar
the instantaneous value of the bias potential
lw.force2
scalar
the instantaneous value of the squared force due to this bias potential: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=cmap ATthe positions of the wall=0.01 KAPPAthe force constant for the wall=75000
uwThe UPPER_WALLS action with label uw calculates the following quantities:
 Quantity   
 Type   
 Description  
uw.bias
scalar
the instantaneous value of the bias potential
uw.force2
scalar
the instantaneous value of the squared force due to this bias potential: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=cmap ATthe positions of the wall=0.99 KAPPAthe force constant for the wall=75000

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=1000 ARGthe labels of the values that you would like to print to the file=cmap,wtm.bias,lw.bias,uw.bias FILEthe name of the file on which to output these quantities=data/colvar/colvar