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
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