Project ID: plumID:21.030
Source: plumed-nest/sarc/cv.dat
Originally used with PLUMED version: 2.4
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
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#! vim:ft=plumed
# rg rg:GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsTYPE=RADIUSThe type of calculation relative to the Gyration Tensor you want to performATOMS=1,3,4,16,18,23,26,28,33,36,38,43,46,48,53,56,58,63,66,68,73,76,78,83,86,88,93,96,98,103,106,108,113,116,118the group of atoms that you are calculating the Gyration Tensor forALPHABETA...Calculate the alpha beta CV More detailsATOMS1=4,3,1,23the atoms involved for each of the torsions you wish to calculateREFERENCE=0 # CA -NL - CLP - CAthe reference values for each of the torsional anglesATOMS2=23,18,16,33the atoms involved for each of the torsions you wish to calculateATOMS3=33,28,26,43the atoms involved for each of the torsions you wish to calculateATOMS4=43,38,36,53the atoms involved for each of the torsions you wish to calculateATOMS5=53,48,46,63the atoms involved for each of the torsions you wish to calculateATOMS6=63,58,56,73the atoms involved for each of the torsions you wish to calculateATOMS7=73,68,66,83the atoms involved for each of the torsions you wish to calculateATOMS8=83,78,76,93the atoms involved for each of the torsions you wish to calculateATOMS9=93,88,86,103the atoms involved for each of the torsions you wish to calculateATOMS10=103,98,96,113the atoms involved for each of the torsions you wish to calculateATOMS11=113,108,106,118the atoms involved for each of the torsions you wish to calculateLABEL=ab_omega ... ALPHABETAa label for the action so that its output can be referenced in the input to other actions
# dihedrals
# phi CLP - CA - NL - CLP phi0:TORSIONCalculate a torsional angle. More detailsATOMS=11,4,3,1 phi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=1,23,18,16 phi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=16,33,28,26 phi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=26,43,38,36 phi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=36,53,48,46 phi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=46,63,58,56 phi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=56,73,68,66 phi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=66,83,78,76 phi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=76,93,88,86 phi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=86,103,98,96 phi10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=96,113,108,106the four atoms involved in the torsional angle
# psi NL - CP2 - CA - NL psi0:TORSIONCalculate a torsional angle. More detailsATOMS=13,11,4,3 psi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=3,1,23,18 psi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=18,16,33,28 psi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=28,26,43,38 psi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=38,36,53,48 psi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=48,46,63,58 psi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=58,56,73,68 psi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=68,66,83,78 psi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=78,76,93,88 psi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=88,86,103,98 psi10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=98,96,113,108 psi11:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=108,106,118,116the four atoms involved in the torsional angle
# omega CA - NL - CLP - CA omega0:TORSIONCalculate a torsional angle. More detailsATOMS=4,3,1,23 omega1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=23,18,16,33 omega2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=33,28,26,43 omega3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=43,38,36,53 omega4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=53,48,46,63 omega5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=63,58,56,73 omega6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=73,68,66,83 omega7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=83,78,76,93 omega8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=93,88,86,103 omega9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=103,98,96,113 omega10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=113,108,106,118the four atoms involved in the torsional angle