Project ID: plumID:21.019
Source: Ibuprofen_Overprediction/plumed_tor.dat
Originally used with PLUMED version: 2.5-mod
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
tested onv2.9
tested onmaster
# Define Torsional angles

TORSIONS
Calculate whether or not a set of torsional angles are within a particular range. More details
 ...
ATOMS1=74,79,70,73
ATOMS2=107,112,103,106
ATOMS3=206,211,202,205
ATOMS4=239,244,235,238
...
ATOMS141=9314,9319,9310,9313
ATOMS142=9347,9352,9343,9346
ATOMS143=9446,9451,9442,9445
ATOMS144=9479,9484,9475,9478

LABEL
a label for the action so that its output can be referenced in the input to other actions
=Global
... TORSIONS

TORSIONS ...
ATOMS1=76,79,74,75
ATOMS2=109,112,107,108
ATOMS3=208,211,206,207
ATOMS4=241,244,239,240
...
ATOMS141=9316,9319,9314,9315
ATOMS142=9349,9352,9347,9348
ATOMS143=9448,9451,9446,9447
ATOMS144=9481,9484,9479,9480

LABEL
a label for the action so that its output can be referenced in the input to other actions
=Local
... TORSIONS

# Plot 2D distribution
kde_Stor: 
KDE
Create a histogram from the input scalar/vector/matrix using KDE More details
 
ARG1
the input for this action is the scalar output from one or more other actions
=Global 
ARG2
the input for this action is the scalar output from one or more other actions
=Local  
GRID_MIN
 the lower bounds for the grid
=-3.142,-3.142 
GRID_MAX
 the upper bounds for the grid
=3.142,3.142 
GRID_BIN
the number of bins for the grid
=73,73 
BANDWIDTH
the bandwidths for kernel density esimtation
=0.250,0.250 
KERNEL
 the kernel function you are using
=GAUSSIAN

PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=kde_Stor 
FILE
the name of the file on which to output these quantities
=plumed_md_tor.dat