Project ID: plumID:19.078
Source: analytic_pes/6_D/plumed_reweight.dat
Originally used with PLUMED version: 2.5-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 betweenCOMPONENTSd2:calculate the x, y and z components of the distance separately and store them as labelDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=1,3the 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.y,d1.z,d2.x,d2.y,d2.zthe input to this functionVAR=x0,x1,x2,x3,x4,x5the 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=4.0*exp(-4.0*(x0-1.0)^2-4.0*(x1-1.0)^2-4.0*(x2-1.0)^2-4.0*(x3-1.0)^2-4.0*(x4-1.0)^2-4.0*(x5-1.0)^2)+4.0*exp(-4.0*(x0-1.0)^2-4.0*(x1-1.0)^2-4.0*(x2-1.0)^2-4.0*(x3+1.0)^2-4.0*(x4+1.0)^2-4.0*(x5+1.0)^2)+4.0*exp(-4.0*(x0+1.0)^2-4.0*(x1+1.0)^2-4.0*(x2+1.0)^2-4.0*(x3+1.0)^2-4.0*(x4+1.0)^2-4.0*(x5+1.0)^2)+4.0/(1.0/((5.0*x0+5.0)^2+(5.0*x1+5.0)^2+(5.0*x2+5.0)^2+(5.0*x3+5.0)^2+(5.0*x4+5.0)^2+(5.0*x5+5.0)^2+1)+1.0/((5.0*x0-5.0)^2+(5.0*x1-5.0)^2+(5.0*x2-5.0)^2+(5.0*x3+5.0)^2+(5.0*x4+5.0)^2+(5.0*x5+5.0)^2+1)+1.0/((5.0*x0-5.0)^2+(5.0*x1-5.0)^2+(5.0*x2-5.0)^2+(5.0*x3-5.0)^2+(5.0*x4-5.0)^2+(5.0*x5-5.0)^2+1)+1.0/((-2.04124145231931*x0-0.591751709536137*x1-0.591751709536137*x2-0.591751709536137*x3-0.591751709536137*x4+4.40824829046386*x5)^2.0+(-2.04124145231931*x0-0.591751709536137*x1-0.591751709536137*x2-0.591751709536137*x3+4.40824829046386*x4-0.591751709536137*x5)^2.0+(-2.04124145231931*x0-0.591751709536137*x1-0.591751709536137*x2+4.40824829046386*x3-0.591751709536137*x4-0.591751709536137*x5)^2.0+(-2.04124145231931*x0-0.591751709536137*x1+4.40824829046386*x2-0.591751709536137*x3-0.591751709536137*x4-0.591751709536137*x5)^2.0+(-2.04124145231931*x0+4.40824829046386*x1-0.591751709536137*x2-0.591751709536137*x3-0.591751709536137*x4-0.591751709536137*x5)^2.0+(0.408248290463863*x0+0.408248290463863*x1+0.408248290463863*x2+0.408248290463863*x3+0.408248290463863*x4+0.408248290463863*x5)^8.0)+1.0/((5.0*x3+5.0)^2.0+(5.0*x4+5.0)^2.0+(5.0*x5+5.0)^2.0+(-2.88675134594813*x0-1.05662432702594*x1+3.94337567297406*x2)^2.0+(-2.88675134594813*x0+3.94337567297406*x1-1.05662432702594*x2)^2.0+(0.577350269189626*x0+0.577350269189626*x1+0.577350269189626*x2)^8.0)+1.0/((5.0*x1-5.0)^2.0+(5.0*x2-5.0)^2.0+(0.577350269189626*x3+0.577350269189626*x4+0.577350269189626*x5)^8.0+(-2.88675134594813*x0-1.66666666666667*x3-1.66666666666667*x4+3.33333333333333*x5+2.88675134594813)^2.0+(-2.88675134594813*x0-1.66666666666667*x3+3.33333333333333*x4-1.66666666666667*x5+2.88675134594813)^2.0+(-2.88675134594813*x0+3.33333333333333*x3-1.66666666666667*x4-1.66666666666667*x5+2.88675134594813)^2.0the 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 actionsPrint quantities to a file. More detailsARG=bb.biasthe input for this action is the scalar output from one or more other actionsFILE=pes.TRAJthe name of the file on which to output these quantitiesSTRIDE=1the frequency with which the quantities of interest should be output