Project ID: plumID:21.019
Source: Ibuprofen_Overprediction/plumed_tor.dat
Originally used with PLUMED version: 2.5-mod
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# Define Torsional angles
TORSIONS ...
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=Global
... TORSI...

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=Local
... TORSI...

# Plot 2D distribution
kde_Stor: KDE 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 ARG=kde_Stor FILE=plumed_md_tor.dat