PLUMED-NEST

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

# Define Torsional angles
TORSIONSCalculate whether or not a set of torsional angles are within a particular range. More details ...
ATOMS1the four atoms involved in the torsional angle=74,79,70,73
ATOMS2the four atoms involved in the torsional angle=107,112,103,106
ATOMS3the four atoms involved in the torsional angle=206,211,202,205
ATOMS4the four atoms involved in the torsional angle=239,244,235,238
...
ATOMS141the four atoms involved in the torsional angle=9314,9319,9310,9313
ATOMS142the four atoms involved in the torsional angle=9347,9352,9343,9346
ATOMS143the four atoms involved in the torsional angle=9446,9451,9442,9445
ATOMS144the four atoms involved in the torsional angle=9479,9484,9475,9478
LABELa label for the action so that its output can be referenced in the input to other actions=Global
... TORSIONS

TORSIONS ...
ATOMS1the four atoms involved in the torsional angle=76,79,74,75
ATOMS2the four atoms involved in the torsional angle=109,112,107,108
ATOMS3the four atoms involved in the torsional angle=208,211,206,207
ATOMS4the four atoms involved in the torsional angle=241,244,239,240
...
ATOMS141the four atoms involved in the torsional angle=9316,9319,9314,9315
ATOMS142the four atoms involved in the torsional angle=9349,9352,9347,9348
ATOMS143the four atoms involved in the torsional angle=9448,9451,9446,9447
ATOMS144the four atoms involved in the torsional angle=9481,9484,9479,9480
LABELa label for the action so that its output can be referenced in the input to other actions=Local
... TORSIONS

# Plot 2D distribution
The TORSIONS action with label Global calculates the following quantities:
 Quantity   
 Description  
Global.value
the TORSION for each set of three atoms that were specifiedkde_Stor: KDECreate a histogram from the input scalar/vector/matrix using KDE More details ARG1=Global ARG2=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_BINthe number of bins for the grid=73,73 BANDWIDTHthe bandwidths for kernel density esimtation=0.250,0.250 KERNEL the kernel function you are using=GAUSSIAN

The KDE action with label kde_Stor calculates the following quantities:
 Quantity   
 Description  
kde_Stor.value
a function on a grid that was obtained by doing a Kernel Density Estimation using the input argumentsPRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=kde_Stor FILEthe name of the file on which to output these quantities=plumed_md_tor.dat