Project ID: plumID:22.021
Source: IceIh-Liquid/4-BiasedCoexistence/COEX_0.0atm/265.0K/plumed.equil.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.smooth.dat
# INCLUDE FILE=plumed.smooth.dat
The INCLUDE action with label plumed.smooth.dat calculates somethingENVIRONMENTSIMILARITYMeasure how similar the environment around atoms is to that found in some reference crystal structure. More details ...
SPECIESthis keyword is used for colvars such as coordination number=1-1728:3
SIGMA the width to use for the gaussian kernels=0.070
CRYSTAL_STRUCTURE Targeted crystal structure=CUSTOM
LABELa label for the action so that its output can be referenced in the input to other actions=refcvThe CUSTOM action with label refcv calculates the following quantities:| Quantity | Type | Description |
| refcv | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
REFERENCE_1PDB files with relative distances from central atom=env1h.pdb
REFERENCE_2PDB files with relative distances from central atom=env2h.pdb
REFERENCE_3PDB files with relative distances from central atom=env3h.pdb
REFERENCE_4PDB files with relative distances from central atom=env4h.pdb
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.={CUBIC D_0=0.54 D_MAX=0.97}
MEAN calculate the mean of all the quantities
... ENVIRONMENTSIMILARITY
# --- End of included input ---
uwallThe UPPER_WALLS action with label uwall calculates the following quantities:| Quantity | Type | Description |
| uwall.bias | scalar | the instantaneous value of the bias potential |
| uwall.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=refcv.morethan ATthe positions of the wall=288. KAPPAthe force constant for the wall=1.0 EXP the powers for the walls=2 STRIDEthe frequency with which the forces due to the bias should be calculated=2
lwallThe LOWER_WALLS action with label lwall calculates the following quantities:| Quantity | Type | Description |
| lwall.bias | scalar | the instantaneous value of the bias potential |
| lwall.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=refcv.morethan ATthe positions of the wall=240. KAPPAthe force constant for the wall=1.0 EXP the powers for the walls=2 STRIDEthe frequency with which the forces due to the bias should be calculated=2
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=plumed.strict.dat
# INCLUDE FILE=plumed.strict.dat
The INCLUDE action with label plumed.strict.dat calculates somethingENVIRONMENTSIMILARITYMeasure how similar the environment around atoms is to that found in some reference crystal structure. More details ...
SPECIESthis keyword is used for colvars such as coordination number=1-1728:3
SIGMA the width to use for the gaussian kernels=0.070
CRYSTAL_STRUCTURE Targeted crystal structure=CUSTOM
LABELa label for the action so that its output can be referenced in the input to other actions=refcv2The CUSTOM action with label refcv2 calculates the following quantities:| Quantity | Type | Description |
| refcv2 | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
REFERENCE_1PDB files with relative distances from central atom=env1h.pdb
REFERENCE_2PDB files with relative distances from central atom=env2h.pdb
REFERENCE_3PDB files with relative distances from central atom=env3h.pdb
REFERENCE_4PDB files with relative distances from central atom=env4h.pdb
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.={CUBIC D_0=0.7275 D_MAX=0.7276}
MEAN calculate the mean of all the quantities
... ENVIRONMENTSIMILARITY
# --- End of included input ---
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=* FILEthe name of the file on which to output these quantities=COLVAR-EQUILIBRATE
