Project ID: plumID:20.017
Source: v-shape-potential/v-shape.plumed.dat
Originally used with PLUMED version: 2.7
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
d1DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,2 COMPONENTS calculate the x, y and z components of the distance separately and store them as label ff : MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=d1.x,d1.y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=-8*log((exp(-(y-exp(-x))^2/2)+exp(-(y+exp(-x))^2/2))*exp(-x^2/2)) bb : BIASVALUETakes the value of one variable and use it as a bias More details ARGthe labels of the scalar/vector arguments whose values will be used as a bias on the system=ff f : FISSTCompute and apply the optimal linear force on an observable to enhance sampling of conformational distributions over a range of applied forces. More details MIN_FORCEMinimum force (per CV) to use for sampling=-15 MAX_FORCEMaximum force (per CV) to use for sampling=15.0 PERIODSteps corresponding to the learning rate=200 NINTERPOLATENumber of grid points on which to do interpolation=41 ARGthe labels of the scalars on which the bias will act=d1.x KBTThe system temperature in units of KB*T=1.0 OUT_RESTARTOutput file for all information needed to continue FISST simulation=v-shape_fisst-15_15_scale8_seed1.restart.txt OUT_OBSERVABLEOutput file putting weights needed to compute observables at different force values=v-shape_fisst-15_15_scale8_seed1.observable.txt OBSERVABLE_FREQ=100 CENTER The CV value at which the applied bias energy will be zero=0 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d1.x,d1.y,bb.bias,f.d1.x_fbar,f.bias,f.force2 FILEthe name of the file on which to output these quantities=v-shape_fisst-15_15_scale8_seed1.colvar.txt STRIDE the frequency with which the quantities of interest should be output=100: