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
rgThe GYRATION action with label rg calculates the following quantities:| Quantity | Type | Description |
| rg | scalar | the radius of gyration |
: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1,3,4,26,28,29,46,48,49,66,68,69,86,88,89,106,108,109,126,128,129,146,148,149,166,168,169,186,188,189,206,208,209,226,228
ALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. This action is a shortcut. More details ...
ATOMS1the atoms involved for each of the torsions you wish to calculate=4,3,1,29 REFERENCEthe reference values for each of the torsional angles=0
ATOMS2the atoms involved for each of the torsions you wish to calculate=29,28,26,49
ATOMS3the atoms involved for each of the torsions you wish to calculate=49,48,46,69
ATOMS4the atoms involved for each of the torsions you wish to calculate=69,68,66,89
ATOMS5the atoms involved for each of the torsions you wish to calculate=89,88,86,109
ATOMS6the atoms involved for each of the torsions you wish to calculate=109,108,106,129
ATOMS7the atoms involved for each of the torsions you wish to calculate=129,128,126,149
ATOMS8the atoms involved for each of the torsions you wish to calculate=149,148,146,169
ATOMS9the atoms involved for each of the torsions you wish to calculate=169,168,166,189
ATOMS10the atoms involved for each of the torsions you wish to calculate=189,188,186,209
ATOMS11the atoms involved for each of the torsions you wish to calculate=209,208,206,228
LABELa label for the action so that its output can be referenced in the input to other actions=ab_omegaThe ALPHABETA action with label ab_omega calculates the following quantities:| Quantity | Type | Description |
| ab_omega | scalar | the alpha beta CV |
... ALPHABETA
# ALPHABETA ...
ab_omega_torsionsThe TORSION action with label ab_omega_torsions calculates the following quantities:| Quantity | Type | Description |
| ab_omega_torsions | vector | the TORSION for each set of specified atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMS1the four atoms involved in the torsional angle=4,3,1,29 ATOMS2the four atoms involved in the torsional angle=29,28,26,49 ATOMS3the four atoms involved in the torsional angle=49,48,46,69 ATOMS4the four atoms involved in the torsional angle=69,68,66,89 ATOMS5the four atoms involved in the torsional angle=89,88,86,109
ab_omega_refThe CONSTANT action with label ab_omega_ref calculates the following quantities:| Quantity | Type | Description |
| ab_omega_ref | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=0,0,0,0,0,0,0,0,0,0,0
ab_omega_coeffThe CONSTANT action with label ab_omega_coeff calculates the following quantities:| Quantity | Type | Description |
| ab_omega_coeff | vector | the constant value that was read from the plumed input |
: CONSTANTCreate a constant value that can be passed to actions More details VALUESthe numbers that are in your constant value=1,1,1,1,1,1,1,1,1,1,1
ab_omega_combThe COMBINE action with label ab_omega_comb calculates the following quantities:| Quantity | Type | Description |
| ab_omega_comb | vector | the vector obtained by doing an element-wise application of a linear compbination to the input vectors |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=ab_omega_torsions,ab_omega_ref COEFFICIENTS the coefficients of the arguments in your function=1,-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
ab_omega_cosThe CUSTOM action with label ab_omega_cos calculates the following quantities:| Quantity | Type | Description |
| ab_omega_cos | vector | the vector obtained by doing an element-wise application of an arbitrary function to the input vectors |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=ab_omega_comb,ab_omega_coeff FUNCthe function you wish to evaluate=y*(0.5+0.5*cos(x)) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
ab_omegaThe SUM action with label ab_omega calculates the following quantities:| Quantity | Type | Description |
| ab_omega | scalar | the sum of all the elements in the input vector |
: SUMCalculate the sum of the arguments More details ARGthe values input to this function=ab_omega_cos PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
# --- End of included input ---
phi0The TORSION action with label phi0 calculates the following quantities:| Quantity | Type | Description |
| phi0 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=21,4,3,1
phi1The TORSION action with label phi1 calculates the following quantities:| Quantity | Type | Description |
| phi1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,29,28,26
phi2The TORSION action with label phi2 calculates the following quantities:| Quantity | Type | Description |
| phi2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=26,49,48,46
phi3The TORSION action with label phi3 calculates the following quantities:| Quantity | Type | Description |
| phi3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=46,69,68,66
phi4The TORSION action with label phi4 calculates the following quantities:| Quantity | Type | Description |
| phi4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=66,89,88,86
phi5The TORSION action with label phi5 calculates the following quantities:| Quantity | Type | Description |
| phi5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=86,109,108,106
phi6The TORSION action with label phi6 calculates the following quantities:| Quantity | Type | Description |
| phi6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=106,129,128,126
phi7The TORSION action with label phi7 calculates the following quantities:| Quantity | Type | Description |
| phi7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=126,149,148,146
phi8The TORSION action with label phi8 calculates the following quantities:| Quantity | Type | Description |
| phi8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=146,169,168,166
phi9The TORSION action with label phi9 calculates the following quantities:| Quantity | Type | Description |
| phi9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=166,189,188,186
phi10The TORSION action with label phi10 calculates the following quantities:| Quantity | Type | Description |
| phi10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=186,209,208,206
psi0The TORSION action with label psi0 calculates the following quantities:| Quantity | Type | Description |
| psi0 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=23,21,4,3
psi1The TORSION action with label psi1 calculates the following quantities:| Quantity | Type | Description |
| psi1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=3,1,29,28
psi2The TORSION action with label psi2 calculates the following quantities:| Quantity | Type | Description |
| psi2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=28,26,49,48
psi3The TORSION action with label psi3 calculates the following quantities:| Quantity | Type | Description |
| psi3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=48,46,69,68
psi4The TORSION action with label psi4 calculates the following quantities:| Quantity | Type | Description |
| psi4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=68,66,89,88
psi5The TORSION action with label psi5 calculates the following quantities:| Quantity | Type | Description |
| psi5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=88,86,109,108
psi6The TORSION action with label psi6 calculates the following quantities:| Quantity | Type | Description |
| psi6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=108,106,129,128
psi7The TORSION action with label psi7 calculates the following quantities:| Quantity | Type | Description |
| psi7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=128,126,149,148
psi8The TORSION action with label psi8 calculates the following quantities:| Quantity | Type | Description |
| psi8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=148,146,169,168
psi9The TORSION action with label psi9 calculates the following quantities:| Quantity | Type | Description |
| psi9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=168,166,189,188
psi10The TORSION action with label psi10 calculates the following quantities:| Quantity | Type | Description |
| psi10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=188,186,209,208
psi11The TORSION action with label psi11 calculates the following quantities:| Quantity | Type | Description |
| psi11 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=208,206,228,226
omega0The TORSION action with label omega0 calculates the following quantities:| Quantity | Type | Description |
| omega0 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=4,3,1,29
omega1The TORSION action with label omega1 calculates the following quantities:| Quantity | Type | Description |
| omega1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=29,28,26,49
omega2The TORSION action with label omega2 calculates the following quantities:| Quantity | Type | Description |
| omega2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=49,48,46,69
omega3The TORSION action with label omega3 calculates the following quantities:| Quantity | Type | Description |
| omega3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=69,68,66,89
omega4The TORSION action with label omega4 calculates the following quantities:| Quantity | Type | Description |
| omega4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=89,88,86,109
omega5The TORSION action with label omega5 calculates the following quantities:| Quantity | Type | Description |
| omega5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=109,108,106,129
omega6The TORSION action with label omega6 calculates the following quantities:| Quantity | Type | Description |
| omega6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=129,128,126,149
omega7The TORSION action with label omega7 calculates the following quantities:| Quantity | Type | Description |
| omega7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=149,148,146,169
omega8The TORSION action with label omega8 calculates the following quantities:| Quantity | Type | Description |
| omega8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=169,168,166,189
omega9The TORSION action with label omega9 calculates the following quantities:| Quantity | Type | Description |
| omega9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=189,188,186,209
omega10The TORSION action with label omega10 calculates the following quantities:| Quantity | Type | Description |
| omega10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=209,208,206,228
chi0The TORSION action with label chi0 calculates the following quantities:| Quantity | Type | Description |
| chi0 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=4,3,7,10
chi1The TORSION action with label chi1 calculates the following quantities:| Quantity | Type | Description |
| chi1 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=29,28,32,35
chi2The TORSION action with label chi2 calculates the following quantities:| Quantity | Type | Description |
| chi2 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=49,48,52,55
chi3The TORSION action with label chi3 calculates the following quantities:| Quantity | Type | Description |
| chi3 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=69,68,72,75
chi4The TORSION action with label chi4 calculates the following quantities:| Quantity | Type | Description |
| chi4 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=89,88,92,95
chi5The TORSION action with label chi5 calculates the following quantities:| Quantity | Type | Description |
| chi5 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=109,108,112,115
chi6The TORSION action with label chi6 calculates the following quantities:| Quantity | Type | Description |
| chi6 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=129,128,132,135
chi7The TORSION action with label chi7 calculates the following quantities:| Quantity | Type | Description |
| chi7 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=149,148,152,155
chi8The TORSION action with label chi8 calculates the following quantities:| Quantity | Type | Description |
| chi8 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=169,168,172,175
chi9The TORSION action with label chi9 calculates the following quantities:| Quantity | Type | Description |
| chi9 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=189,188,192,195
chi10The TORSION action with label chi10 calculates the following quantities:| Quantity | Type | Description |
| chi10 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=209,208,212,215
chi11The TORSION action with label chi11 calculates the following quantities:| Quantity | Type | Description |
| chi11 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=228,226,231,234
chi20The TORSION action with label chi20 calculates the following quantities:| Quantity | Type | Description |
| chi20 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=3,7,10,11
chi21The TORSION action with label chi21 calculates the following quantities:| Quantity | Type | Description |
| chi21 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=28,32,35,36
chi22The TORSION action with label chi22 calculates the following quantities:| Quantity | Type | Description |
| chi22 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=48,52,55,56
chi23The TORSION action with label chi23 calculates the following quantities:| Quantity | Type | Description |
| chi23 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=68,72,75,76
chi24The TORSION action with label chi24 calculates the following quantities:| Quantity | Type | Description |
| chi24 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=88,92,95,96
chi25The TORSION action with label chi25 calculates the following quantities:| Quantity | Type | Description |
| chi25 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=108,112,115,116
chi26The TORSION action with label chi26 calculates the following quantities:| Quantity | Type | Description |
| chi26 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=128,132,135,136
chi27The TORSION action with label chi27 calculates the following quantities:| Quantity | Type | Description |
| chi27 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=148,152,155,156
chi28The TORSION action with label chi28 calculates the following quantities:| Quantity | Type | Description |
| chi28 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=168,172,175,176
chi29The TORSION action with label chi29 calculates the following quantities:| Quantity | Type | Description |
| chi29 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=188,192,195,196
chi210The TORSION action with label chi210 calculates the following quantities:| Quantity | Type | Description |
| chi210 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=208,212,215,216
chi211The TORSION action with label chi211 calculates the following quantities:| Quantity | Type | Description |
| chi211 | scalar | the TORSION involving these atoms |
: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=226,231,234,235
