PLUMED-NEST by plumed-nest

Project ID: plumID:25.007
Source: plumed_M5G0+MII_steer_theta.dat
Originally used with PLUMED version: 2.8
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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phi1_2: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16217,16215,16214,16204
The TORSION action with label phi1_2 calculates the following quantities: Quantity    Description  
phi1_2.value the TORSION involving these atomspsi1_2: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16215,16214,16204,16200
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The TORSION action with label psi1_2 calculates the following quantities: Quantity    Description  
psi1_2.value the TORSION involving these atomsphi2_3: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16251,16235,16223,16220
The TORSION action with label phi2_3 calculates the following quantities: Quantity    Description  
phi2_3.value the TORSION involving these atomspsi2_3: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16235,16223,16220,16218
The TORSION action with label psi2_3 calculates the following quantities: Quantity    Description  
psi2_3.value the TORSION involving these atomsomega2_3: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16223,16220,16218,16224
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The TORSION action with label omega2_3 calculates the following quantities: Quantity    Description  
omega2_3.value the TORSION involving these atomsphi3_4: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16270,16255,16254,16241
The TORSION action with label phi3_4 calculates the following quantities: Quantity    Description  
phi3_4.value the TORSION involving these atomspsi3_4: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16255,16254,16241,16237
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The TORSION action with label psi3_4 calculates the following quantities: Quantity    Description  
psi3_4.value the TORSION involving these atomsphi3_5: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16292,16277,16250,16247
The TORSION action with label phi3_5 calculates the following quantities: Quantity    Description  
phi3_5.value the TORSION involving these atomspsi3_5: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16277,16250,16247,16245
The TORSION action with label psi3_5 calculates the following quantities: Quantity    Description  
psi3_5.value the TORSION involving these atomsomega3_5: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16250,16247,16245,16243
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The TORSION action with label omega3_5 calculates the following quantities: Quantity    Description  
omega3_5.value the TORSION involving these atomsphi2_6: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16314,16299,16234,16228
The TORSION action with label phi2_6 calculates the following quantities: Quantity    Description  
phi2_6.value the TORSION involving these atomspsi2_6: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16299,16234,16228,16230
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The TORSION action with label psi2_6 calculates the following quantities: Quantity    Description  
psi2_6.value the TORSION involving these atomsphi6_7: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16322,16320,16319,16301
The TORSION action with label phi6_7 calculates the following quantities: Quantity    Description  
phi6_7.value the TORSION involving these atomspsi6_7: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=16320,16319,16301,16299
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The TORSION action with label psi6_7 calculates the following quantities: Quantity    Description  
psi6_7.value the TORSION involving these atomspuck1: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16213,16188,16190,16200,16204,16206
The PUCKERING action with label puck1 calculates the following quantities: Quantity    Description  
puck1.phs Pseudorotation phase (5 membered rings)
puck1.amp Pseudorotation amplitude (5 membered rings)
puck1.Zx Pseudorotation x Cartesian component (5 membered rings)
puck1.Zy Pseudorotation y Cartesian component (5 membered rings)
puck1.phi Pseudorotation phase (6 membered rings)
puck1.theta Theta angle (6 membered rings)
puck1.amplitude Pseudorotation amplitude (6 membered rings)
puck1.qx Cartesian component x (6 membered rings)
puck1.qy Cartesian component y (6 membered rings)
puck1.qz Cartesian component z (6 membered rings)puck2: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16217,16215,16230,16228,16224,16218
The PUCKERING action with label puck2 calculates the following quantities: Quantity    Description  
puck2.phs Pseudorotation phase (5 membered rings)
puck2.amp Pseudorotation amplitude (5 membered rings)
puck2.Zx Pseudorotation x Cartesian component (5 membered rings)
puck2.Zy Pseudorotation y Cartesian component (5 membered rings)
puck2.phi Pseudorotation phase (6 membered rings)
puck2.theta Theta angle (6 membered rings)
puck2.amplitude Pseudorotation amplitude (6 membered rings)
puck2.qx Cartesian component x (6 membered rings)
puck2.qy Cartesian component y (6 membered rings)
puck2.qz Cartesian component z (6 membered rings)puck3: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16251,16235,16237,16241,16243,16245
The PUCKERING action with label puck3 calculates the following quantities: Quantity    Description  
puck3.phs Pseudorotation phase (5 membered rings)
puck3.amp Pseudorotation amplitude (5 membered rings)
puck3.Zx Pseudorotation x Cartesian component (5 membered rings)
puck3.Zy Pseudorotation y Cartesian component (5 membered rings)
puck3.phi Pseudorotation phase (6 membered rings)
puck3.theta Theta angle (6 membered rings)
puck3.amplitude Pseudorotation amplitude (6 membered rings)
puck3.qx Cartesian component x (6 membered rings)
puck3.qy Cartesian component y (6 membered rings)
puck3.qz Cartesian component z (6 membered rings)puck4: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16270,16255,16257,16259,16261,16263
The PUCKERING action with label puck4 calculates the following quantities: Quantity    Description  
puck4.phs Pseudorotation phase (5 membered rings)
puck4.amp Pseudorotation amplitude (5 membered rings)
puck4.Zx Pseudorotation x Cartesian component (5 membered rings)
puck4.Zy Pseudorotation y Cartesian component (5 membered rings)
puck4.phi Pseudorotation phase (6 membered rings)
puck4.theta Theta angle (6 membered rings)
puck4.amplitude Pseudorotation amplitude (6 membered rings)
puck4.qx Cartesian component x (6 membered rings)
puck4.qy Cartesian component y (6 membered rings)
puck4.qz Cartesian component z (6 membered rings)puck5: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16292,16277,16279,16281,16283,16285
The PUCKERING action with label puck5 calculates the following quantities: Quantity    Description  
puck5.phs Pseudorotation phase (5 membered rings)
puck5.amp Pseudorotation amplitude (5 membered rings)
puck5.Zx Pseudorotation x Cartesian component (5 membered rings)
puck5.Zy Pseudorotation y Cartesian component (5 membered rings)
puck5.phi Pseudorotation phase (6 membered rings)
puck5.theta Theta angle (6 membered rings)
puck5.amplitude Pseudorotation amplitude (6 membered rings)
puck5.qx Cartesian component x (6 membered rings)
puck5.qy Cartesian component y (6 membered rings)
puck5.qz Cartesian component z (6 membered rings)puck6: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16314,16299,16301,16303,16305,16307
The PUCKERING action with label puck6 calculates the following quantities: Quantity    Description  
puck6.phs Pseudorotation phase (5 membered rings)
puck6.amp Pseudorotation amplitude (5 membered rings)
puck6.Zx Pseudorotation x Cartesian component (5 membered rings)
puck6.Zy Pseudorotation y Cartesian component (5 membered rings)
puck6.phi Pseudorotation phase (6 membered rings)
puck6.theta Theta angle (6 membered rings)
puck6.amplitude Pseudorotation amplitude (6 membered rings)
puck6.qx Cartesian component x (6 membered rings)
puck6.qy Cartesian component y (6 membered rings)
puck6.qz Cartesian component z (6 membered rings)puck7: PUCKERINGCalculate sugar pseudorotation coordinates. More details ATOMSthe five or six atoms of the sugar ring in the proper order=16322,16320,16338,16334,16330,16323
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The PUCKERING action with label puck7 calculates the following quantities: Quantity    Description  
puck7.phs Pseudorotation phase (5 membered rings)
puck7.amp Pseudorotation amplitude (5 membered rings)
puck7.Zx Pseudorotation x Cartesian component (5 membered rings)
puck7.Zy Pseudorotation y Cartesian component (5 membered rings)
puck7.phi Pseudorotation phase (6 membered rings)
puck7.theta Theta angle (6 membered rings)
puck7.amplitude Pseudorotation amplitude (6 membered rings)
puck7.qx Cartesian component x (6 membered rings)
puck7.qy Cartesian component y (6 membered rings)
puck7.qz Cartesian component z (6 membered rings)PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi1_2,psi1_2,phi2_3,psi2_3,omega2_3,phi3_4,psi3_4,phi3_5,psi3_5,omega3_5,phi2_6,psi2_6,phi6_7,psi6_7 STRIDE the frequency with which the quantities of interest should be output=5000 FILEthe name of the file on which to output these quantities=COLVAR
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The PRINT action with label  calculates somethingPRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=puck1.theta,puck2.theta,puck3.theta,puck4.theta,puck5.theta,puck6.theta,puck7.theta,puck1.phi,puck2.phi,puck3.phi,puck4.phi,puck5.phi,puck6.phi,puck7.phi STRIDE the frequency with which the quantities of interest should be output=5000 FILEthe name of the file on which to output these quantities=COLVAR_theta
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# Distances
#Tyr269-Glycan H of OH at C2
Tyr269-HOC2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3939,16297
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#Asp92-Glycan H of OH at C2 and C3
The DISTANCE action with label Tyr269-HOC2 calculates the following quantities: Quantity    Description  
Tyr269-HOC2.value the DISTANCE between this pair of atomsAsp92O1-HOC3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1006,16296
The DISTANCE action with label Asp92O1-HOC3 calculates the following quantities: Quantity    Description  
Asp92O1-HOC3.value the DISTANCE between this pair of atomsAsp92O2-HOC2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1007,16298
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#His471-Glycan O of OH at C3
The DISTANCE action with label Asp92O2-HOC2 calculates the following quantities: Quantity    Description  
Asp92O2-HOC2.value the DISTANCE between this pair of atomsHis471-OC3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7215,16295
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#Asp472-Glycan H of OH at C3 and C4
The DISTANCE action with label His471-OC3 calculates the following quantities: Quantity    Description  
His471-OC3.value the DISTANCE between this pair of atomsAsp472-HOC4: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7228,16294
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The DISTANCE action with label Asp472-HOC4 calculates the following quantities: Quantity    Description  
Asp472-HOC4.value the DISTANCE between this pair of atomsAsp472-HOC3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7229,16296
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#Tyr727-Glycan O of OH at C4
The DISTANCE action with label Asp472-HOC3 calculates the following quantities: Quantity    Description  
Asp472-HOC3.value the DISTANCE between this pair of atomsTyr727-OC4: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11250,16293
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#Arg876-Glycan H of OH at C6
The DISTANCE action with label Tyr727-OC4 calculates the following quantities: Quantity    Description  
Tyr727-OC4.value the DISTANCE between this pair of atomsArg876-HOC6: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=13561,16291
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#Arg228-Glycan O5
The DISTANCE action with label Arg876-HOC6 calculates the following quantities: Quantity    Description  
Arg876-HOC6.value the DISTANCE between this pair of atomsArg228H1-O5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3237,16292
The DISTANCE action with label Arg228H1-O5 calculates the following quantities: Quantity    Description  
Arg228H1-O5.value the DISTANCE between this pair of atomsArg228H2-O5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3238,16292
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#Asp341-Glycan O linkage
The DISTANCE action with label Arg228H2-O5 calculates the following quantities: Quantity    Description  
Arg228H2-O5.value the DISTANCE between this pair of atomsAsp341-O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5077,16250
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#Asp204-Glycan H of OH at C2
The DISTANCE action with label Asp341-O calculates the following quantities: Quantity    Description  
Asp341-O.value the DISTANCE between this pair of atomsAsp204O1-HOC2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2841,16298
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## Distances Amino acids - ZN
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The DISTANCE action with label Asp204O1-HOC2 calculates the following quantities: Quantity    Description  
Asp204O1-HOC2.value the DISTANCE between this pair of atomsZN-GOHC2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16348,16297
The DISTANCE action with label ZN-GOHC2 calculates the following quantities: Quantity    Description  
ZN-GOHC2.value the DISTANCE between this pair of atomsZN-GOHC3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16348,16295
The DISTANCE action with label ZN-GOHC3 calculates the following quantities: Quantity    Description  
ZN-GOHC3.value the DISTANCE between this pair of atomsZN-Asp204: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16348,2841
The DISTANCE action with label ZN-Asp204 calculates the following quantities: Quantity    Description  
ZN-Asp204.value the DISTANCE between this pair of atomsZN-His90: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16348,979
The DISTANCE action with label ZN-His90 calculates the following quantities: Quantity    Description  
ZN-His90.value the DISTANCE between this pair of atomsZN-Asp92: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16348,1006
The DISTANCE action with label ZN-Asp92 calculates the following quantities: Quantity    Description  
ZN-Asp92.value the DISTANCE between this pair of atomsZN-His471: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16348,7215
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#Steered MD
The DISTANCE action with label ZN-His471 calculates the following quantities: Quantity    Description  
ZN-His471.value the DISTANCE between this pair of atomsrestraint: ... 
	MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. More details
    ARGthe labels of the scalars on which the bias will act=puck5.theta
    AT0ATx is equal to the position of the restraint at time STEPx=0.25  STEP0This keyword appears multiple times as STEPx with x=0,1,2,=0        KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=500    
    AT1ATx is equal to the position of the restraint at time STEPx=0.25  STEP1This keyword appears multiple times as STEPx with x=0,1,2,=250000   KAPPA1KAPPAx is equal to the value of the force constants at time STEPx=500 #0.500 ns
    AT2ATx is equal to the position of the restraint at time STEPx=1.5   STEP2This keyword appears multiple times as STEPx with x=0,1,2,=500000   KAPPA2KAPPAx is equal to the value of the force constants at time STEPx=500 #1.000 ns ramping
    AT3ATx is equal to the position of the restraint at time STEPx=1.5   STEP3This keyword appears multiple times as STEPx with x=0,1,2,=1000000  KAPPA3KAPPAx is equal to the value of the force constants at time STEPx=500 #2.000 ns
    AT4ATx is equal to the position of the restraint at time STEPx=0.25  STEP4This keyword appears multiple times as STEPx with x=0,1,2,=1250000  KAPPA4KAPPAx is equal to the value of the force constants at time STEPx=500 #2.500 ns ramping
    AT5ATx is equal to the position of the restraint at time STEPx=0.25  STEP5This keyword appears multiple times as STEPx with x=0,1,2,=1750000  KAPPA5KAPPAx is equal to the value of the force constants at time STEPx=500 #3.500 ns
    AT6ATx is equal to the position of the restraint at time STEPx=1.5   STEP6This keyword appears multiple times as STEPx with x=0,1,2,=2000000  KAPPA6KAPPAx is equal to the value of the force constants at time STEPx=500 #4.000 ns ramping
    AT7ATx is equal to the position of the restraint at time STEPx=1.5   STEP7This keyword appears multiple times as STEPx with x=0,1,2,=2500000  KAPPA7KAPPAx is equal to the value of the force constants at time STEPx=500 #5.000 ns 
    AT8ATx is equal to the position of the restraint at time STEPx=0.25  STEP8This keyword appears multiple times as STEPx with x=0,1,2,=2750000  KAPPA8KAPPAx is equal to the value of the force constants at time STEPx=500 #5.500 ns ramping
    AT9ATx is equal to the position of the restraint at time STEPx=0.25  STEP9This keyword appears multiple times as STEPx with x=0,1,2,=3000000  KAPPA9KAPPAx is equal to the value of the force constants at time STEPx=500 #6.000 ns 
...
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The MOVINGRESTRAINT action with label restraint calculates the following quantities: Quantity    Description  
restraint.bias the instantaneous value of the bias potential
restraint.work the total work performed changing this restraint
restraint.force2 the instantaneous value of the squared force due to this bias potential
restraint._cntr one or multiple instances of this quantity can be referenced elsewhere in the input file
restraint._work one or multiple instances of this quantity can be referenced elsewhere in the input file
restraint._kappa one or multiple instances of this quantity can be referenced elsewhere in the input filePRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=Tyr269-HOC2,Asp92O1-HOC3,Asp92O2-HOC2,His471-OC3,Asp472-HOC4,Asp472-HOC3,Tyr727-OC4,Arg876-HOC6,Arg228H1-O5,Arg228H2-O5,Asp341-O,Asp204O1-HOC2,ZN-GOHC2,ZN-GOHC3,ZN-Asp204,ZN-His90,ZN-Asp92,ZN-His471,restraint.* FILEthe name of the file on which to output these quantities=COLVAR_coordination STRIDE the frequency with which the quantities of interest should be output=5000
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Quantity	Description
phi1_2.value	the TORSION involving these atoms

Quantity	Description
psi1_2.value	the TORSION involving these atoms

Quantity	Description
phi2_3.value	the TORSION involving these atoms

Quantity	Description
psi2_3.value	the TORSION involving these atoms

Quantity	Description
omega2_3.value	the TORSION involving these atoms

Quantity	Description
phi3_4.value	the TORSION involving these atoms

Quantity	Description
psi3_4.value	the TORSION involving these atoms

Quantity	Description
phi3_5.value	the TORSION involving these atoms

Quantity	Description
psi3_5.value	the TORSION involving these atoms

Quantity	Description
omega3_5.value	the TORSION involving these atoms

Quantity	Description
phi2_6.value	the TORSION involving these atoms

Quantity	Description
psi2_6.value	the TORSION involving these atoms

Quantity	Description
phi6_7.value	the TORSION involving these atoms

Quantity	Description
psi6_7.value	the TORSION involving these atoms

Quantity	Description
puck1.phs	Pseudorotation phase (5 membered rings)
puck1.amp	Pseudorotation amplitude (5 membered rings)
puck1.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck1.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck1.phi	Pseudorotation phase (6 membered rings)
puck1.theta	Theta angle (6 membered rings)
puck1.amplitude	Pseudorotation amplitude (6 membered rings)
puck1.qx	Cartesian component x (6 membered rings)
puck1.qy	Cartesian component y (6 membered rings)
puck1.qz	Cartesian component z (6 membered rings)

Quantity	Description
puck2.phs	Pseudorotation phase (5 membered rings)
puck2.amp	Pseudorotation amplitude (5 membered rings)
puck2.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck2.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck2.phi	Pseudorotation phase (6 membered rings)
puck2.theta	Theta angle (6 membered rings)
puck2.amplitude	Pseudorotation amplitude (6 membered rings)
puck2.qx	Cartesian component x (6 membered rings)
puck2.qy	Cartesian component y (6 membered rings)
puck2.qz	Cartesian component z (6 membered rings)

Quantity	Description
puck3.phs	Pseudorotation phase (5 membered rings)
puck3.amp	Pseudorotation amplitude (5 membered rings)
puck3.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck3.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck3.phi	Pseudorotation phase (6 membered rings)
puck3.theta	Theta angle (6 membered rings)
puck3.amplitude	Pseudorotation amplitude (6 membered rings)
puck3.qx	Cartesian component x (6 membered rings)
puck3.qy	Cartesian component y (6 membered rings)
puck3.qz	Cartesian component z (6 membered rings)

Quantity	Description
puck4.phs	Pseudorotation phase (5 membered rings)
puck4.amp	Pseudorotation amplitude (5 membered rings)
puck4.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck4.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck4.phi	Pseudorotation phase (6 membered rings)
puck4.theta	Theta angle (6 membered rings)
puck4.amplitude	Pseudorotation amplitude (6 membered rings)
puck4.qx	Cartesian component x (6 membered rings)
puck4.qy	Cartesian component y (6 membered rings)
puck4.qz	Cartesian component z (6 membered rings)

Quantity	Description
puck5.phs	Pseudorotation phase (5 membered rings)
puck5.amp	Pseudorotation amplitude (5 membered rings)
puck5.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck5.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck5.phi	Pseudorotation phase (6 membered rings)
puck5.theta	Theta angle (6 membered rings)
puck5.amplitude	Pseudorotation amplitude (6 membered rings)
puck5.qx	Cartesian component x (6 membered rings)
puck5.qy	Cartesian component y (6 membered rings)
puck5.qz	Cartesian component z (6 membered rings)

Quantity	Description
puck6.phs	Pseudorotation phase (5 membered rings)
puck6.amp	Pseudorotation amplitude (5 membered rings)
puck6.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck6.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck6.phi	Pseudorotation phase (6 membered rings)
puck6.theta	Theta angle (6 membered rings)
puck6.amplitude	Pseudorotation amplitude (6 membered rings)
puck6.qx	Cartesian component x (6 membered rings)
puck6.qy	Cartesian component y (6 membered rings)
puck6.qz	Cartesian component z (6 membered rings)

PLUMED-NEST

The public repository of the PLUMED consortium

Quantity	Description
puck7.phs	Pseudorotation phase (5 membered rings)
puck7.amp	Pseudorotation amplitude (5 membered rings)
puck7.Zx	Pseudorotation x Cartesian component (5 membered rings)
puck7.Zy	Pseudorotation y Cartesian component (5 membered rings)
puck7.phi	Pseudorotation phase (6 membered rings)
puck7.theta	Theta angle (6 membered rings)
puck7.amplitude	Pseudorotation amplitude (6 membered rings)
puck7.qx	Cartesian component x (6 membered rings)
puck7.qy	Cartesian component y (6 membered rings)
puck7.qz	Cartesian component z (6 membered rings)

Quantity	Description
Tyr269-HOC2.value	the DISTANCE between this pair of atoms

Quantity	Description
Asp92O1-HOC3.value	the DISTANCE between this pair of atoms

Quantity	Description
Asp92O2-HOC2.value	the DISTANCE between this pair of atoms

Quantity	Description
His471-OC3.value	the DISTANCE between this pair of atoms

Quantity	Description
Asp472-HOC4.value	the DISTANCE between this pair of atoms

Quantity	Description
Asp472-HOC3.value	the DISTANCE between this pair of atoms

Quantity	Description
Tyr727-OC4.value	the DISTANCE between this pair of atoms

Quantity	Description
Arg876-HOC6.value	the DISTANCE between this pair of atoms

Quantity	Description
Arg228H1-O5.value	the DISTANCE between this pair of atoms