Project ID: plumID:20.022
Source: sodium/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
#+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++# # # # This input generates a multithermal-multibaric simulation that # # samples a whole range of temperatures and pressures, while also # # enhancing the sampling of a crystallinity order parameter # # # #+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++#
ene: ENERGYCalculate the total potential energy of the simulation box. More details vol: VOLUMECalculate the volume the simulation box. More details ENVIRONMENTSIMILARITYMeasure how similar the environment around atoms is to that found in some reference crystal structure. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=refcv SPECIESthis keyword is used for colvars such as coordination number=1-250 SIGMA the width to use for the gaussian kernels=0.065 LATTICE_CONSTANTSLattice constants=0.423 CRYSTAL_STRUCTURE Targeted crystal structure=BCC MORE_THANcalculate the number of variables that are more than a certain target value. Options for this keyword are explained in the documentation for MORE_THAN.={RATIONAL R_0=0.5 NN=12 MM=24} MEAN calculate the mean of all the quantities ... ENVIRONMENTSIMILARITY
mtp: ECV_MULTITHERMAL_MULTIBARICExpand a simulation to sample multiple temperatures and pressures. More details ... ARGthe labels of the potential energy and of the volume of the system=ene,vol TEMP temperature=400 TEMP_MINthe minimum of the temperature range=350 TEMP_MAXthe maximum of the temperature range=450 PRESSUREpressure=0.06022140857*5000 #0.5 GPa PRESSURE_MINthe minimum of the pressure range=0 PRESSURE_MAXthe maximum of the pressure range=0.06022140857*10000 ... umb: ECV_UMBRELLAS_LINETarget a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More details ... ARGthe labels of the scalar values that are input to this action=refcv.morethan TEMP temperature=400 SIGMAsigma of the umbrella Gaussians=10 CV_MINthe minimum of the CV range to be explored=0 CV_MAXthe maximum of the CV range to be explored=250 ... opes: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details ARGthe label of the ECVs that define the expansion=mtp.*,umb.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaFs.data PACEhow often the bias is updated=500 WALKERS_MPI switch on MPI version of multiple walkers
Q6Calculate sixth order Steinhardt parameters. More details SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-250 SWITCHthe switching function that it used in the construction of the contact matrix. Options for this keyword are explained in the documentation for LESS_THAN.={CUBIC D_0=0.4 D_MAX=0.5} VMEAN calculate the norm of the mean vector LABELa label for the action so that its output can be referenced in the input to other actions=q6 diff: 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=q6.vmean,refcv.mean FUNCthe function you wish to evaluate=(x-0.06540)/(0.4035-0.06540)-(y-0.33023)/(0.745086-0.33023) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=diff ATthe positions of the wall=0.1 KAPPAthe force constant for the wall=100000 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
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500 ARGthe labels of the values that you would like to print to the file=ene,vol,refcv.*,opes.*,q6.*,diff,uwall.bias FILEthe name of the file on which to output these quantities=Colvar.data ENDPLUMEDTerminate plumed input. More details All walkers have been combined: sort -gsk1 Colvar.* > all_Colvar.data The provided file DeltaFs.data has only few first and last lines