Project ID: plumID:24.001
Source: chorismate_mutase/opes_flooding_qmmm/plumed.dat
Originally used with PLUMED version: 2.9
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
d1: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5663,5675
d2: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5670,5671

UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d1 ATthe positions of the wall=+3.60 KAPPAthe force constant for the wall=250.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=uwall_C-C5

dd: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=d1,d2 COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO chi_exc: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=dd FUNCthe function you wish to evaluate=step(-x+0.5) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO opes: OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details ... ARGthe labels of the scalars on which the bias will act=dd PACEthe frequency for kernel deposition=100 ADAPTIVE_SIGMA_STRIDEnumber of steps for measuring adaptive sigma=200 BARRIERthe free energy barrier to be overcome=45 EXCLUDED_REGIONkernels are not deposited when the action provided here has a nonzero value, see example above=chi_exc TEMP temperature=300.0 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=RESTART_INFO STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=100 ...
COMMITTORDoes a committor analysis. More details ... ARGthe labels of the values which is being used to define the committor surface=dd STRIDE the frequency with which the CVs are analyzed=10 BASIN_LL1List of lower limits for basin #=-10.0 BASIN_UL1List of upper limits for basin #=-2.0 ... COMMITTOR
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d1,d2,dd,opes.*,uwall_C-C5.* FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=1 FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=1