Project ID: plumID:22.001
Source: lammps/CaCO3/metad/plumed.0.dat
Originally used with PLUMED version: 2.8
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
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=plumed-common.dat
# INCLUDE FILE=plumed-common.dat
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
The INCLUDE action with label plumed-common.dat calculates somethingUNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A ENERGYthe units of energy=eV TIMEthe units of time=ps
The UNITS action with label calculates somethingdistThe DISTANCE action with label dist calculates the following quantities:| Quantity | Type | Description |
| dist | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7345,7346
COORDINATIONCalculate coordination numbers. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=coordThe COORDINATION action with label coord calculates the following quantities:| Quantity | Type | Description |
| coord | scalar | the value of the coordination |
GROUPAFirst list of atoms=7345
GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=2-7343:3
SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above={RATIONAL R_0=1.0 D_0=2.1 NN=4 MM=8}
NLIST Use a neighbor list to speed up the calculation
NL_CUTOFFThe cutoff for the neighbor list=10
NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=10
... COORDINATION
METADUsed to performed metadynamics on one or more collective variables. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=metadThe METAD action with label metad calculates the following quantities:| Quantity | Type | Description |
| metad.bias | scalar | the instantaneous value of the bias potential |
| metad.rbias | scalar | the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct].This component can be used to obtain a reweighted histogram. |
| metad.rct | scalar | the reweighting factor c(t). |
ARGthe labels of the scalars on which the bias will act=dist,coord
SIGMAthe widths of the Gaussian hills=0.2,0.1
HEIGHTthe heights of the Gaussian hills=0.025852
BIASFACTORuse well tempered metadynamics and use this bias factor=5
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300
PACEthe frequency for hill addition=1000
GRID_MINthe lower bounds for the grid=2,3
GRID_MAXthe upper bounds for the grid=13,10
CALC_RCT calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... METAD
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ...
ARGthe arguments on which the bias is acting=dist
ATthe positions of the wall=12
KAPPAthe force constant for the wall=12.0
EXP the powers for the walls=2
EPS the values for s_i in the expression for a wall=1
OFFSET the offset for the start of the wall=0.
LABELa label for the action so that its output can be referenced in the input to other actions=wallThe UPPER_WALLS action with label wall calculates the following quantities:| Quantity | Type | Description |
| wall.bias | scalar | the instantaneous value of the bias potential |
| wall.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
... UPPER_WALLS
# --- End of included input ---
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR
