PLUMED-NEST-TEST-SITE

Project ID: plumID:21.034
Source: PBMETA/02/plumed.dat
Originally used with PLUMED version: 2.5
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

dih-000-01The TORSION action with label dih-000-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-000-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,5,22,24
dih-001-00The TORSION action with label dih-001-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-001-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=22,24,26,43
dih-001-01The TORSION action with label dih-001-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-001-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=24,26,43,45
dih-002-00The TORSION action with label dih-002-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-002-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=43,45,47,55
dih-002-01The TORSION action with label dih-002-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-002-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=45,47,55,57
dih-003-00The TORSION action with label dih-003-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-003-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=55,57,61,69
dih-003-01The TORSION action with label dih-003-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-003-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=57,61,69,71
dih-004-00The TORSION action with label dih-004-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-004-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=69,71,73,84
dih-004-01The TORSION action with label dih-004-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-004-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=71,73,84,86
dih-005-00The TORSION action with label dih-005-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-005-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=84,86,88,98
dih-005-01The TORSION action with label dih-005-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-005-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=86,88,98,100
dih-006-00The TORSION action with label dih-006-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-006-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=98,100,102,105
dih-006-01The TORSION action with label dih-006-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-006-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=100,102,105,107
dih-007-00The TORSION action with label dih-007-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-007-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=105,107,109,119
dih-007-01The TORSION action with label dih-007-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-007-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=107,109,119,121
dih-008-00The TORSION action with label dih-008-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-008-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=119,121,123,143
dih-008-01The TORSION action with label dih-008-01 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-008-01
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=121,123,143,145
dih-009-00The TORSION action with label dih-009-00 calculates the following quantities:
 Quantity   
 Type   
 Description  
dih-009-00
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=143,145,147,164

PBMETADUsed to performed Parallel Bias metadynamics. More details ...
ARGthe labels of the scalars on which the bias will act=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00
SIGMA_MAXthe upper bounds for the sigmas (in CV units) when using adaptive hills=0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6,0.6
SIGMA_MINthe lower bounds for the sigmas (in CV units) when using adaptive hills=0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03,0.03
SIGMAthe widths of the Gaussian hills=0.015 ADAPTIVEuse a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme=GEOM
GRID_MINthe lower bounds for the grid=-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi
GRID_MAXthe upper bounds for the grid=pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi
HEIGHTthe height of the Gaussian hills, one for all biases=0.5 BIASFACTORuse well tempered metadynamics with this bias factor, one for all biases=10 PACEthe frequency for hill addition, one for all biases=500
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=340.0
LABELa label for the action so that its output can be referenced in the input to other actions=pbThe PBMETAD action with label pb calculates the following quantities:
 Quantity   
 Type   
 Description  
pb.bias
scalar
the instantaneous value of the bias potential
FILEfiles in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found=HILLS_dih-000-01,HILLS_dih-001-00,HILLS_dih-001-01,HILLS_dih-002-00,HILLS_dih-002-01,HILLS_dih-003-00,HILLS_dih-003-01,HILLS_dih-004-00,HILLS_dih-004-01,HILLS_dih-005-00,HILLS_dih-005-01,HILLS_dih-006-00,HILLS_dih-006-01,HILLS_dih-007-00,HILLS_dih-007-01,HILLS_dih-008-00,HILLS_dih-008-01,HILLS_dih-009-00
WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
...

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500 ARGthe labels of the values that you would like to print to the file=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00,pb.bias FILEthe name of the file on which to output these quantities=COLVAR