PLUMED-NEST

Project ID: plumID:19.000
Source: sodium/plumed-ves.dat
Originally used with PLUMED version: 2.6-dev
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

#SETTINGS NATOMS=250
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=DebyeStructureFactor.cpp
The LOAD action with label  calculates somethingUNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A

eneThe ENERGY action with label ene calculates the following quantities:
 Quantity   
 Type   
 Description  
ene
scalar
the internal energy: ENERGYCalculate the total potential energy of the simulation box. More details
cvThe DEBYE_STRUCTURE_FACTOR action with label cv calculates the following quantities:
 Quantity   
 Type   
 Description  
cv.ds-2.070595
scalar
a quantity calculated by the action DEBYE_STRUCTURE_FACTOR with label cv: DEBYE_STRUCTURE_FACTORThis action is not part of PLUMED and was included by using a LOAD command More details CUTOFF=10.5 ACTIVE_Q=2.070595

VES_DELTA_FImplementation of VES Delta F method More details ...
  LABELa label for the action so that its output can be referenced in the input to other actions=vesThe VES_DELTA_F action with label ves calculates the following quantities:
 Quantity   
 Type   
 Description  
ves.bias
scalar
the instantaneous value of the bias potential
ves.rct
scalar
the reweighting factor c(t)
ves.work
scalar
the work done by the bias in one AV_STRIDE
  ARGthe labels of the scalars on which the bias will act=cv.*
  FILE_F0names of files containing local free energies and derivatives=fesA.data
  FILE_F1names of files containing local free energies and derivatives=fesB.data
  TEMPtemperature is compulsory, but it can be sometimes fetched from the MD engine=350
  AV_STRIDE number of simulation steps between alpha updates=500
  BIASFACTOR the gamma bias factor used for well-tempered target p(s)=20
  M_STEP the mu step used for the Omega functional minimization=1
  PRINT_STRIDE stride for printing to ALPHA_FILE=100
  ALPHA_FILE file name for output minimization parameters=Alpha.data
... VES_DELTA_F
PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=500   FILEthe name of the file on which to output these quantities=Colvar.data ARGthe labels of the values that you would like to print to the file=cv.*,ene,ves.bias,ves.rct

ENDPLUMEDTerminate plumed input. More details
-- !!bash --
--- Active shells ---
awk -v n=1 -v trig=1 'BEGIN{printf "cv: DEBYE_STRUCTURE_FACTOR NOPBC ACTIVE_Q="}NR>10{der=$2-prev; if ($2>trig && der<0 && prev_der>0 && ++conta<=n) {printf val; if (conta<n) printf ","; else printf "\n"} prev=$2; prev_der=der; val=$1}' ../unb-bcc/DebyeSq.data