Project ID: plumID:21.021
Source: atlas_inputs/atlas_2d/pca_2/plumed.dat
Originally used with PLUMED version: 2.7-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#UNITSThis command sets the internal units for the code. More detailsNATURALd1:use natural unitsDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=1,2the pair of atom that we are calculating the distance betweenCOMPONENTScalculate the x, y and z components of the distance separately and store them as label
ff:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=d1.x,d1.ythe input to this functionVAR=x0,x1the names to give each of the arguments in the functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionFUNC=30.0*exp(-4.0*(x0-1)^2-4.0*(x1-1)^2)+30.0*exp(-4.0*(x0-1)^2-4.0*(x1+1)^2)+30.0*exp(-4.0*(x0+1)^2-4.0*(x1+1)^2)+30.0/(1.0/((5.0*x0+5.0)^2+(5.0*x1+5.0)^2+1)+1.0/((5.0*x0-5.0)^2+(5.0*x1+5.0)^2+1)+1.0/((5.0*x0-5.0)^2+(5.0*x1-5.0)^2+1)+1.0/((-3.5355339059*x0+3.5355339059*x1)^2+(0.500000000834386*x0+0.500000000834386*x1)^8)+1.0/(1.0*x1^8+(5.0*x0-5.0)^2)+1.0/(1.0*x0^8+(5.0*x1+5.0)^2the function you wish to evaluate
bb:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=ffthe input for this action is the scalar output from one or more other actions
rr:ATLAS... ARG=d1.x,d1.y REFERENCE=cluster.dat PACE=500 SIGMA=0.20 BIASFACTOR=10 HEIGHT=2.0 GRID_MAX=6.0 GRID_BIN=600 TEMP=1 TRUNCATE_GRIDS REGULARISE=0.00000001 STATIC_WALL=0.0 ADAPTIVE_WALL=1.0 ...This action is not part of PLUMED and was included by using a LOAD command More detailsPrint quantities to a file. More detailsARG=rr,rr_wtfactthe input for this action is the scalar output from one or more other actionsFILE=rr.gbiasthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=rr_adaptive_wallthe input for this action is the scalar output from one or more other actionsFILE=rr.wallthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be outputPrint quantities to a file. More detailsARG=d1.x,d1.y,bb.biasthe input for this action is the scalar output from one or more other actionsFILE=TRAJthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be output