Project ID: plumID:20.017
Source: ala10/ala10.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

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=fs ENERGYthe units of energy=kcal/mol

b1: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=5
b2: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=95
cas: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=5-100:10

dend: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=b1,b2
rg: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cas

#The conversion factor is 69.4786 pN = 1 kcal/mol/Angstrom

#-10 pN to 10 pN 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=-0.144 MAX_FORCEMaximum force (per CV) to use for sampling=0.144 PERIODSteps corresponding to the learning rate=200 NINTERPOLATENumber of grid points on which to do interpolation=31 ARGthe labels of the scalars on which the bias will act=dend OUT_RESTARTOutput file for all information needed to continue FISST simulation=ala10_pull_fRange_fmin-10_fmax10.restart.txt OUT_OBSERVABLEOutput file putting weights needed to compute observables at different force values=ala10_pull_fRange_fmin-10_fmax10.observable.txt OBSERVABLE_FREQ=1000 CENTER The CV value at which the applied bias energy will be zero=0 RESTART_FMTthe format that should be used to output real numbers in FISST restarts=%e PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=dend,rg,f.dend_fbar,f.bias,f.force2 FILEthe name of the file on which to output these quantities=ala10_pull_fRange_fmin-10_fmax10.colvar.txt STRIDE the frequency with which the quantities of interest should be output=1000