Project ID: plumID:19.015
Source: surface/100_apolar/plumed_kinetics.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#######IBU 309##########
#torsion1 between vector C1,C2 and C10,C11 with axis C2,C10 t1 : TORSIONCalculate one or multiple torsional angles. More details VECTOR1two atoms that define a vector=10168,10167 AXIStwo atoms that define an axis=10168,10176 VECTOR2two atoms that define a vector=10176,10177 #torsion2 between vector C7,C10 and C11,C12 with axis C10,C11 t2 : TORSIONCalculate one or multiple torsional angles. More details VECTOR1two atoms that define a vector=10176,10173 AXIStwo atoms that define an axis=10176,10177 VECTOR2two atoms that define a vector=10177,10178 #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=0.24 PACEthe frequency for hill addition=1000 BIASFACTORuse well tempered metadynamics and use this bias factor=5.0 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=metad 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
COMMITTORDoes a committor analysis. More details ... ARGthe labels of the values which is being used to define the committor surface=t1,t2 #C1 basin # BASIN_LL1=-3.15,-3.15 # BASIN_UL1=-2.3,-2.85 # BASIN_LL2=-3.15,3.13 # BASIN_UL2=-2.3,3.15 # BASIN_LL3=3.13,3.13 # BASIN_UL3=3.15,3.15 # BASIN_LL4=3.13,-3.15 # BASIN_UL4=3.15,-2.85 #C2 basin BASIN_LL1List of lower limits for basin #=-2.7,-1.3 BASIN_UL1List of upper limits for basin #=-1.9,-1.0 #C3 basin BASIN_LL2List of lower limits for basin #=-2.7,0.9 BASIN_UL2List of upper limits for basin #=-2.3,1.2 #C4 basin BASIN_LL3List of lower limits for basin #=-0.1,-3.15 BASIN_UL3List of upper limits for basin #=0.85,-2.85 BASIN_LL4List of lower limits for basin #=-0.1,3.13 BASIN_UL4List of upper limits for basin #=0.85,3.15 #C5 basin BASIN_LL5List of lower limits for basin #=0.5,-1.3 BASIN_UL5List of upper limits for basin #=1.3,-1.0 #C6 basin BASIN_LL6List of lower limits for basin #=0.5,0.9 BASIN_UL6List of upper limits for basin #=1.0,1.2 ... COMMITTOR
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 STRIDE the frequency with which the quantities of interest should be output=10 FILEthe name of the file on which to output these quantities=COLVAR