Project ID: plumID:22.001
Source: lammps/CaCO3/metad/plumed.1.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
=plumed-common.dat
# INCLUDE FILE=plumed-common.dat
The INCLUDE action with label plumed-common.dat calculates something =A =eV =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 |
: =7345,7346
...
=coordThe COORDINATION action with label coord calculates the following quantities: Quantity | Type | Description |
coord | scalar | the value of the coordination |
=7345
=2-7343:3
={RATIONAL R_0=1.0 D_0=2.1 NN=4 MM=8}
=10
=10
... COORDINATION
...
=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). |
=dist,coord
=0.2,0.1
=0.025852
=5
=300
=1000
=2,3
=13,10
... METAD
...
=dist
=12
=12.0
=2
=1
=0
=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 ---
=100 =COLVAR