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
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=1,3,4,16,18,23,26,28,33,36,38,43,46,48,53,56,58,63,66,68,73,76,78,83,86,88,93,96,98,103,106,108,113,116,118
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=4,3,1,23 REFERENCEthe reference values for each of the torsional angles=0
ATOMS2the atoms involved for each of the torsions you wish to calculate=23,18,16,33
ATOMS3the atoms involved for each of the torsions you wish to calculate=33,28,26,43
ATOMS4the atoms involved for each of the torsions you wish to calculate=43,38,36,53
ATOMS5the atoms involved for each of the torsions you wish to calculate=53,48,46,63
ATOMS6the atoms involved for each of the torsions you wish to calculate=63,58,56,73
ATOMS7the atoms involved for each of the torsions you wish to calculate=73,68,66,83
ATOMS8the atoms involved for each of the torsions you wish to calculate=83,78,76,93
ATOMS9the atoms involved for each of the torsions you wish to calculate=93,88,86,103
ATOMS10the atoms involved for each of the torsions you wish to calculate=103,98,96,113
ATOMS11the atoms involved for each of the torsions you wish to calculate=113,108,106,118
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=4,3,1,23 ATOMS2the four atoms involved in the torsional angle=23,18,16,33 ATOMS3the four atoms involved in the torsional angle=33,28,26,43 ATOMS4the four atoms involved in the torsional angle=43,38,36,53 ATOMS5the four atoms involved in the torsional angle=53,48,46,63
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=11,4,3,1
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=1,23,18,16
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=16,33,28,26
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=26,43,38,36
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=36,53,48,46
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=46,63,58,56
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=56,73,68,66
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=66,83,78,76
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=76,93,88,86
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=86,103,98,96
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=96,113,108,106
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=13,11,4,3
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=3,1,23,18
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=18,16,33,28
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=28,26,43,38
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=38,36,53,48
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=48,46,63,58
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=58,56,73,68
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=68,66,83,78
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=78,76,93,88
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=88,86,103,98
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=98,96,113,108
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=108,106,118,116
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=4,3,1,23
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=23,18,16,33
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=33,28,26,43
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=43,38,36,53
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=53,48,46,63
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=63,58,56,73
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=73,68,66,83
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=83,78,76,93
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=93,88,86,103
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=103,98,96,113
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=113,108,106,118
