**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 detailsLENGTH=Athe units of lengthsTIME=fsthe units of timeENERGY=kcal/molthe units of energyb1: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 detailsATOMS=5the numerical indexes for the set of atoms in the groupb2: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 detailsATOMS=95the numerical indexes for the set of atoms in the groupcas: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 detailsATOMS=5-100:10the numerical indexes for the set of atoms in the groupdend:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=the pair of atom that we are calculating the distance betweenb1,b2rg:GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsTYPE=RADIUSThe type of calculation relative to the Gyration Tensor you want to performATOMS=the group of atoms that you are calculating the Gyration Tensor forcas

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

#-10 pN to 10 pNf:FISSTCompute and apply the optimal linear force on an observable to enhance sampling of conformational distributions over a range of applied forces. More detailsMIN_FORCE=-0.144Minimum force (per CV) to use for samplingMAX_FORCE=0.144Maximum force (per CV) to use for samplingPERIOD=200Steps corresponding to the learning rateNINTERPOLATE=31Number of grid points on which to do interpolationARG=the input for this action is the scalar output from one or more other actionsdendOUT_RESTART=ala10_pull_fRange_fmin-10_fmax10.restart.txtOutput file for all information needed to continue FISST simulationOUT_OBSERVABLE=ala10_pull_fRange_fmin-10_fmax10.observable.txtOutput file putting weights needed to compute observables at different force valuesOBSERVABLE_FREQ=1000CENTER=0The CV value at which the applied bias energy will be zeroRESTART_FMT=%ethe format that should be used to output real numbers in FISST restartsPrint quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionsdend,rg,f.dend_fbar,f.bias,f.force2FILE=ala10_pull_fRange_fmin-10_fmax10.colvar.txtthe name of the file on which to output these quantitiesSTRIDE=1000the frequency with which the quantities of interest should be output