PLUMED-NEST-TEST-SITE

Project ID: plumID:19.015
Source: solution/plumed_restart.dat
Originally used with PLUMED version: 2.3
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

#torsion1 between vector C1,C2 and C10,C11 with axis C2,C10
t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details VECTOR1two atoms that define a vector=4,3 AXIStwo atoms that define an axis=4,12 VECTOR2two atoms that define a vector=12,13

#torsion2 between vector C7,C10 and C11,C12 with axis C10,C11
t2The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
t2
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details VECTOR1two atoms that define a vector=12,9 AXIStwo atoms that define an axis=12,13 VECTOR2two atoms that define a vector=13,14

#metadynamics
METADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=t1,t2
SIGMAthe widths of the Gaussian hills=0.1,0.1
HEIGHTthe heights of the Gaussian hills=0.96
PACEthe frequency for hill addition=500
BIASFACTORuse well tempered metadynamics and use this bias factor=10.0
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0
LABELa label for the action so that its output can be referenced in the input to other actions=metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential
FILE a file in which the list of added hills is stored=HILLS
GRID_MINthe lower bounds for the grid=-pi,-pi
GRID_MAXthe upper bounds for the grid=pi,pi
GRID_BINthe number of bins for the grid=350,350
... METAD

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=t1,t2,metad.bias FILEthe name of the file on which to output these quantities=COLVAR