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 onv2.8
tested onmaster
# Define Torsional angles
TORSIONS
Calculate whether or not a set of torsional angles are within a particular range. More details
...
ATOMS1
the atoms involved in each of the torsion angles you wish to calculate
=74,79,70,73
ATOMS2
the atoms involved in each of the torsion angles you wish to calculate
=107,112,103,106
ATOMS3
the atoms involved in each of the torsion angles you wish to calculate
=206,211,202,205
ATOMS4
the atoms involved in each of the torsion angles you wish to calculate
=239,244,235,238 ...
ATOMS141
the atoms involved in each of the torsion angles you wish to calculate
=9314,9319,9310,9313
ATOMS142
the atoms involved in each of the torsion angles you wish to calculate
=9347,9352,9343,9346
ATOMS143
the atoms involved in each of the torsion angles you wish to calculate
=9446,9451,9442,9445
ATOMS144
the atoms involved in each of the torsion angles you wish to calculate
=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
the atoms involved in each of the torsion angles you wish to calculate
=76,79,74,75
ATOMS2
the atoms involved in each of the torsion angles you wish to calculate
=109,112,107,108
ATOMS3
the atoms involved in each of the torsion angles you wish to calculate
=208,211,206,207
ATOMS4
the atoms involved in each of the torsion angles you wish to calculate
=241,244,239,240 ...
ATOMS141
the atoms involved in each of the torsion angles you wish to calculate
=9316,9319,9314,9315
ATOMS142
the atoms involved in each of the torsion angles you wish to calculate
=9349,9352,9347,9348
ATOMS143
the atoms involved in each of the torsion angles you wish to calculate
=9448,9451,9446,9447
ATOMS144
the atoms involved in each of the torsion angles you wish to calculate
=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
This action is not part of PLUMED and was included by using a LOAD command More details
ARG1=Global ARG2=Local GRID_MIN=-3.142,-3.142 GRID_MAX=3.142,3.142 GRID_BIN=73,73 BANDWIDTH=0.250,0.250 KERNEL=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