PLUMED-NEST

Project ID: plumID:21.023
Source: Data-ala1/ala1-vacuum-pt/plumed.dat
Originally used with PLUMED version: 2.7
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

energyThe ENERGY action with label energy calculates the following quantities:
 Quantity   
 Type   
 Description  
energy
scalar
the internal energy:   ENERGYCalculate the total potential energy of the simulation box. More details
phiThe TORSION action with label phi calculates the following quantities:
 Quantity   
 Type   
 Description  
phi
scalar
the TORSION involving these atoms:      TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15    NOPBC ignore the periodic boundary conditions when calculating distances
psiThe TORSION action with label psi calculates the following quantities:
 Quantity   
 Type   
 Description  
psi
scalar
the TORSION involving these atoms:      TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17   NOPBC ignore the periodic boundary conditions when calculating distances
thetaThe TORSION action with label theta calculates the following quantities:
 Quantity   
 Type   
 Description  
theta
scalar
the TORSION involving these atoms:    TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=6,5,7,9     NOPBC ignore the periodic boundary conditions when calculating distances
d1The DISTANCE action with label d1 calculates the following quantities:
 Quantity   
 Type   
 Description  
d1
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,5        NOPBC ignore the periodic boundary conditions when calculating distances
d2The DISTANCE action with label d2 calculates the following quantities:
 Quantity   
 Type   
 Description  
d2
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,6        NOPBC ignore the periodic boundary conditions when calculating distances
d3The DISTANCE action with label d3 calculates the following quantities:
 Quantity   
 Type   
 Description  
d3
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,7        NOPBC ignore the periodic boundary conditions when calculating distances
d4The DISTANCE action with label d4 calculates the following quantities:
 Quantity   
 Type   
 Description  
d4
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,9        NOPBC ignore the periodic boundary conditions when calculating distances
d5The DISTANCE action with label d5 calculates the following quantities:
 Quantity   
 Type   
 Description  
d5
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,11       NOPBC ignore the periodic boundary conditions when calculating distances
d6The DISTANCE action with label d6 calculates the following quantities:
 Quantity   
 Type   
 Description  
d6
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,15       NOPBC ignore the periodic boundary conditions when calculating distances
d7The DISTANCE action with label d7 calculates the following quantities:
 Quantity   
 Type   
 Description  
d7
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,16       NOPBC ignore the periodic boundary conditions when calculating distances
d8The DISTANCE action with label d8 calculates the following quantities:
 Quantity   
 Type   
 Description  
d8
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,17       NOPBC ignore the periodic boundary conditions when calculating distances
d9The DISTANCE action with label d9 calculates the following quantities:
 Quantity   
 Type   
 Description  
d9
scalar
the DISTANCE between this pair of atoms:       DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,19       NOPBC ignore the periodic boundary conditions when calculating distances
d10The DISTANCE action with label d10 calculates the following quantities:
 Quantity   
 Type   
 Description  
d10
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,6        NOPBC ignore the periodic boundary conditions when calculating distances
d11The DISTANCE action with label d11 calculates the following quantities:
 Quantity   
 Type   
 Description  
d11
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,7        NOPBC ignore the periodic boundary conditions when calculating distances
d12The DISTANCE action with label d12 calculates the following quantities:
 Quantity   
 Type   
 Description  
d12
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,9        NOPBC ignore the periodic boundary conditions when calculating distances
d13The DISTANCE action with label d13 calculates the following quantities:
 Quantity   
 Type   
 Description  
d13
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,11       NOPBC ignore the periodic boundary conditions when calculating distances
d14The DISTANCE action with label d14 calculates the following quantities:
 Quantity   
 Type   
 Description  
d14
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,15       NOPBC ignore the periodic boundary conditions when calculating distances
d15The DISTANCE action with label d15 calculates the following quantities:
 Quantity   
 Type   
 Description  
d15
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,16       NOPBC ignore the periodic boundary conditions when calculating distances
d16The DISTANCE action with label d16 calculates the following quantities:
 Quantity   
 Type   
 Description  
d16
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,17       NOPBC ignore the periodic boundary conditions when calculating distances
d17The DISTANCE action with label d17 calculates the following quantities:
 Quantity   
 Type   
 Description  
d17
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,19       NOPBC ignore the periodic boundary conditions when calculating distances
d18The DISTANCE action with label d18 calculates the following quantities:
 Quantity   
 Type   
 Description  
d18
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,7        NOPBC ignore the periodic boundary conditions when calculating distances
d19The DISTANCE action with label d19 calculates the following quantities:
 Quantity   
 Type   
 Description  
d19
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,9        NOPBC ignore the periodic boundary conditions when calculating distances
d20The DISTANCE action with label d20 calculates the following quantities:
 Quantity   
 Type   
 Description  
d20
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,11       NOPBC ignore the periodic boundary conditions when calculating distances
d21The DISTANCE action with label d21 calculates the following quantities:
 Quantity   
 Type   
 Description  
d21
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,15       NOPBC ignore the periodic boundary conditions when calculating distances
d22The DISTANCE action with label d22 calculates the following quantities:
 Quantity   
 Type   
 Description  
d22
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,16       NOPBC ignore the periodic boundary conditions when calculating distances
d23The DISTANCE action with label d23 calculates the following quantities:
 Quantity   
 Type   
 Description  
d23
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,17       NOPBC ignore the periodic boundary conditions when calculating distances
d24The DISTANCE action with label d24 calculates the following quantities:
 Quantity   
 Type   
 Description  
d24
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,19       NOPBC ignore the periodic boundary conditions when calculating distances
d25The DISTANCE action with label d25 calculates the following quantities:
 Quantity   
 Type   
 Description  
d25
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,9        NOPBC ignore the periodic boundary conditions when calculating distances
d26The DISTANCE action with label d26 calculates the following quantities:
 Quantity   
 Type   
 Description  
d26
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,11       NOPBC ignore the periodic boundary conditions when calculating distances
d27The DISTANCE action with label d27 calculates the following quantities:
 Quantity   
 Type   
 Description  
d27
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,15       NOPBC ignore the periodic boundary conditions when calculating distances
d28The DISTANCE action with label d28 calculates the following quantities:
 Quantity   
 Type   
 Description  
d28
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,16       NOPBC ignore the periodic boundary conditions when calculating distances
d29The DISTANCE action with label d29 calculates the following quantities:
 Quantity   
 Type   
 Description  
d29
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,17       NOPBC ignore the periodic boundary conditions when calculating distances
d30The DISTANCE action with label d30 calculates the following quantities:
 Quantity   
 Type   
 Description  
d30
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,19       NOPBC ignore the periodic boundary conditions when calculating distances
d31The DISTANCE action with label d31 calculates the following quantities:
 Quantity   
 Type   
 Description  
d31
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,11       NOPBC ignore the periodic boundary conditions when calculating distances
d32The DISTANCE action with label d32 calculates the following quantities:
 Quantity   
 Type   
 Description  
d32
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,15       NOPBC ignore the periodic boundary conditions when calculating distances
d33The DISTANCE action with label d33 calculates the following quantities:
 Quantity   
 Type   
 Description  
d33
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,16       NOPBC ignore the periodic boundary conditions when calculating distances
d34The DISTANCE action with label d34 calculates the following quantities:
 Quantity   
 Type   
 Description  
d34
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,17       NOPBC ignore the periodic boundary conditions when calculating distances
d35The DISTANCE action with label d35 calculates the following quantities:
 Quantity   
 Type   
 Description  
d35
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,19       NOPBC ignore the periodic boundary conditions when calculating distances
d36The DISTANCE action with label d36 calculates the following quantities:
 Quantity   
 Type   
 Description  
d36
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,15      NOPBC ignore the periodic boundary conditions when calculating distances
d37The DISTANCE action with label d37 calculates the following quantities:
 Quantity   
 Type   
 Description  
d37
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,16      NOPBC ignore the periodic boundary conditions when calculating distances
d38The DISTANCE action with label d38 calculates the following quantities:
 Quantity   
 Type   
 Description  
d38
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,17      NOPBC ignore the periodic boundary conditions when calculating distances
d39The DISTANCE action with label d39 calculates the following quantities:
 Quantity   
 Type   
 Description  
d39
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,19      NOPBC ignore the periodic boundary conditions when calculating distances
d40The DISTANCE action with label d40 calculates the following quantities:
 Quantity   
 Type   
 Description  
d40
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,16      NOPBC ignore the periodic boundary conditions when calculating distances
d41The DISTANCE action with label d41 calculates the following quantities:
 Quantity   
 Type   
 Description  
d41
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,17      NOPBC ignore the periodic boundary conditions when calculating distances
d42The DISTANCE action with label d42 calculates the following quantities:
 Quantity   
 Type   
 Description  
d42
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,19      NOPBC ignore the periodic boundary conditions when calculating distances
d43The DISTANCE action with label d43 calculates the following quantities:
 Quantity   
 Type   
 Description  
d43
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,17      NOPBC ignore the periodic boundary conditions when calculating distances
d44The DISTANCE action with label d44 calculates the following quantities:
 Quantity   
 Type   
 Description  
d44
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,19      NOPBC ignore the periodic boundary conditions when calculating distances
d45The DISTANCE action with label d45 calculates the following quantities:
 Quantity   
 Type   
 Description  
d45
scalar
the DISTANCE between this pair of atoms:      DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=17,19      NOPBC ignore the periodic boundary conditions when calculating distances

PRINTPrint quantities to a file. More details ...
 ARGthe labels of the values that you would like to print to the file=*
 STRIDE the frequency with which the quantities of interest should be output=500
 FILEthe name of the file on which to output these quantities=colvar.data
... PRINT