Project ID: plumID:21.030
Source: plumed-nest/npm/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
#RESTART
# COLVARS
# 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=1,3,4,26,28,29,46,48,49,66,68,69,86,88,89,106,108,109,126,128,129,146,148,149,166,168,169,186,188,189,206,208,209,226,228the group of atoms that you are calculating the Gyration Tensor forALPHABETA...Calculate the alpha beta CV More detailsATOMS1=4,3,1,29the atoms involved for each of the torsions you wish to calculateREFERENCE=0 # CA -NL - CLP - CAthe reference values for each of the torsional anglesATOMS2=29,28,26,49the atoms involved for each of the torsions you wish to calculateATOMS3=49,48,46,69the atoms involved for each of the torsions you wish to calculateATOMS4=69,68,66,89the atoms involved for each of the torsions you wish to calculateATOMS5=89,88,86,109the atoms involved for each of the torsions you wish to calculateATOMS6=109,108,106,129the atoms involved for each of the torsions you wish to calculateATOMS7=129,128,126,149the atoms involved for each of the torsions you wish to calculateATOMS8=149,148,146,169the atoms involved for each of the torsions you wish to calculateATOMS9=169,168,166,189the atoms involved for each of the torsions you wish to calculateATOMS10=189,188,186,209the atoms involved for each of the torsions you wish to calculateATOMS11=209,208,206,228the 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 phi0:TORSIONCalculate a torsional angle. More detailsATOMS=21,4,3,1 phi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=1,29,28,26 phi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=26,49,48,46 phi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=46,69,68,66 phi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=66,89,88,86 phi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=86,109,108,106 phi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=106,129,128,126 phi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=126,149,148,146 phi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=146,169,168,166 phi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=166,189,188,186 phi10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=186,209,208,206the four atoms involved in the torsional angle
# psi psi0:TORSIONCalculate a torsional angle. More detailsATOMS=23,21,4,3 psi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=3,1,29,28 psi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=28,26,49,48 psi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=48,46,69,68 psi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=68,66,89,88 psi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=88,86,109,108 psi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=108,106,129,128 psi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=128,126,149,148 psi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=148,146,169,168 psi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=168,166,189,188 psi10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=188,186,209,208 psi11:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=208,206,228,226the four atoms involved in the torsional angle
# omega omega0:TORSIONCalculate a torsional angle. More detailsATOMS=4,3,1,29 omega1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=29,28,26,49 omega2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=49,48,46,69 omega3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=69,68,66,89 omega4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=89,88,86,109 omega5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=109,108,106,129 omega6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=129,128,126,149 omega7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=149,148,146,169 omega8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=169,168,166,189 omega9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=189,188,186,209 omega10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=209,208,206,228the four atoms involved in the torsional angle
# chi-1 chi0:TORSIONCalculate a torsional angle. More detailsATOMS=4,3,7,10 chi1:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=29,28,32,35 chi2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=49,48,52,55 chi3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=69,68,72,75 chi4:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=89,88,92,95 chi5:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=109,108,112,115 chi6:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=129,128,132,135 chi7:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=149,148,152,155 chi8:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=169,168,172,175 chi9:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=189,188,192,195 chi10:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=209,208,212,215 chi11:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=228,226,231,234the four atoms involved in the torsional angle
# chi-2 chi20:TORSIONCalculate a torsional angle. More detailsATOMS=3,7,10,11 chi21:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=28,32,35,36 chi22:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=48,52,55,56 chi23:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=68,72,75,76 chi24:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=88,92,95,96 chi25:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=108,112,115,116 chi26:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=128,132,135,136 chi27:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=148,152,155,156 chi28:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=168,172,175,176 chi29:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=188,192,195,196 chi210:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=208,212,215,216 chi211:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=226,231,234,235the four atoms involved in the torsional angle