Project ID: plumID:20.007
Source: triple/plumed.dat
Originally used with PLUMED version: 2.4.2
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
# The commented out lines are the original implementation. They have been altered to be compatible with newer PLUMED versions.

d1775_2417: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1775,2417 d1739_1755: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1739,1755 d1795_453: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1795,453 d1809_1823: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1809,1823 d1823_1834: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1823,1834 loop_dist: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1772,1822 psi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1773,1775,1791,1793 COMBINECalculate a polynomial combination of a set of other variables. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=rc1 ARGthe values input to this function=d1775_2417,d1739_1755,d1795_453,d1809_1823,d1823_1834 COEFFICIENTS the coefficients of the arguments in your function=0.41801464557647705,-0.04167945683002472,0.8776463866233826,-0.21770134568214417,0.07661298662424088 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... COMBINE
COMBINECalculate a polynomial combination of a set of other variables. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=rc2 ARGthe values input to this function=d1775_2417,d1739_1755,d1795_453,d1809_1823,d1823_1834 COEFFICIENTS the coefficients of the arguments in your function=-0.7833237051963806,0.06509189307689667,0.42879876494407654,0.0804712250828743,-0.43797600269317627 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... COMBINE
METADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. More details ... BIASFACTORuse well tempered metadynamics and use this bias factor=10 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300 ARGthe labels of the scalars on which the bias will act=rc1,rc2 SIGMAthe widths of the Gaussian hills=0.092,0.069 HEIGHTthe heights of the Gaussian hills=1.5 PACEthe frequency for hill addition=500 LABELa label for the action so that its output can be referenced in the input to other actions=metad #GRID_MIN=0.0,-6.0 #GRID_MAX=8.0,2.0 #GRID_BIN=150,150 #REWEIGHTING_NGRID=150,150 ... METAD
#PRINT ARG=d1775_2417,d1739_1755,d1795_453,d1809_1823,d1823_1834,loop_dist,psi,rc1,rc2,metad.bias,metad.rbias STRIDE=1 FILE=BIASED_COLVAR
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d1775_2417,d1739_1755,d1795_453,d1809_1823,d1823_1834,loop_dist,psi,rc1,rc2,metad.bias STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=BIASED_COLVAR