**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

# Define Torsional anglesTORSIONS...Calculate whether or not a set of torsional angles are within a particular range. More detailsATOMS1=74,79,70,73the atoms involved in each of the torsion angles you wish to calculateATOMS2=107,112,103,106the atoms involved in each of the torsion angles you wish to calculateATOMS3=206,211,202,205the atoms involved in each of the torsion angles you wish to calculateATOMS4=239,244,235,238 ...the atoms involved in each of the torsion angles you wish to calculateATOMS141=9314,9319,9310,9313the atoms involved in each of the torsion angles you wish to calculateATOMS142=9347,9352,9343,9346the atoms involved in each of the torsion angles you wish to calculateATOMS143=9446,9451,9442,9445the atoms involved in each of the torsion angles you wish to calculateATOMS144=9479,9484,9475,9478the atoms involved in each of the torsion angles you wish to calculateLABEL=a label for the action so that its output can be referenced in the input to other actionsGlobal... TORSIONS TORSIONS ...ATOMS1=76,79,74,75the atoms involved in each of the torsion angles you wish to calculateATOMS2=109,112,107,108the atoms involved in each of the torsion angles you wish to calculateATOMS3=208,211,206,207the atoms involved in each of the torsion angles you wish to calculateATOMS4=241,244,239,240 ...the atoms involved in each of the torsion angles you wish to calculateATOMS141=9316,9319,9314,9315the atoms involved in each of the torsion angles you wish to calculateATOMS142=9349,9352,9347,9348the atoms involved in each of the torsion angles you wish to calculateATOMS143=9448,9451,9446,9447the atoms involved in each of the torsion angles you wish to calculateATOMS144=9481,9484,9479,9480the atoms involved in each of the torsion angles you wish to calculateLABEL=a label for the action so that its output can be referenced in the input to other actionsLocal... TORSIONS

# Plot 2D distributionkde_Stor:KDEARG1=This action is not part of PLUMED and was included by using a LOAD command More detailsGlobalARG2=Local GRID_MIN=-3.142,-3.142 GRID_MAX=3.142,3.142 GRID_BIN=73,73 BANDWIDTH=0.250,0.250 KERNEL=GAUSSIANPrint quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionskde_StorFILE=plumed_md_tor.datthe name of the file on which to output these quantities