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

energy:   ENERGYCalculate the total potential energy of the simulation box. More details
The ENERGY action with label energy calculates somethingphi:      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
The TORSION action with label phi calculates the following quantities:
 Quantity   
 Description  
phi.value
the TORSION involving these atomspsi:      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
The TORSION action with label psi calculates the following quantities:
 Quantity   
 Description  
psi.value
the TORSION involving these atomstheta:    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
The TORSION action with label theta calculates the following quantities:
 Quantity   
 Description  
theta.value
the TORSION involving these atomsd1:       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
The DISTANCE action with label d1 calculates the following quantities:
 Quantity   
 Description  
d1.value
the DISTANCE between this pair of atomsd2:       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
The DISTANCE action with label d2 calculates the following quantities:
 Quantity   
 Description  
d2.value
the DISTANCE between this pair of atomsd3:       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
The DISTANCE action with label d3 calculates the following quantities:
 Quantity   
 Description  
d3.value
the DISTANCE between this pair of atomsd4:       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
The DISTANCE action with label d4 calculates the following quantities:
 Quantity   
 Description  
d4.value
the DISTANCE between this pair of atomsd5:       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
The DISTANCE action with label d5 calculates the following quantities:
 Quantity   
 Description  
d5.value
the DISTANCE between this pair of atomsd6:       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
The DISTANCE action with label d6 calculates the following quantities:
 Quantity   
 Description  
d6.value
the DISTANCE between this pair of atomsd7:       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
The DISTANCE action with label d7 calculates the following quantities:
 Quantity   
 Description  
d7.value
the DISTANCE between this pair of atomsd8:       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
The DISTANCE action with label d8 calculates the following quantities:
 Quantity   
 Description  
d8.value
the DISTANCE between this pair of atomsd9:       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
The DISTANCE action with label d9 calculates the following quantities:
 Quantity   
 Description  
d9.value
the DISTANCE between this pair of atomsd10:      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
The DISTANCE action with label d10 calculates the following quantities:
 Quantity   
 Description  
d10.value
the DISTANCE between this pair of atomsd11:      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
The DISTANCE action with label d11 calculates the following quantities:
 Quantity   
 Description  
d11.value
the DISTANCE between this pair of atomsd12:      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
The DISTANCE action with label d12 calculates the following quantities:
 Quantity   
 Description  
d12.value
the DISTANCE between this pair of atomsd13:      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
The DISTANCE action with label d13 calculates the following quantities:
 Quantity   
 Description  
d13.value
the DISTANCE between this pair of atomsd14:      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
The DISTANCE action with label d14 calculates the following quantities:
 Quantity   
 Description  
d14.value
the DISTANCE between this pair of atomsd15:      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
The DISTANCE action with label d15 calculates the following quantities:
 Quantity   
 Description  
d15.value
the DISTANCE between this pair of atomsd16:      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
The DISTANCE action with label d16 calculates the following quantities:
 Quantity   
 Description  
d16.value
the DISTANCE between this pair of atomsd17:      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
The DISTANCE action with label d17 calculates the following quantities:
 Quantity   
 Description  
d17.value
the DISTANCE between this pair of atomsd18:      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
The DISTANCE action with label d18 calculates the following quantities:
 Quantity   
 Description  
d18.value
the DISTANCE between this pair of atomsd19:      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
The DISTANCE action with label d19 calculates the following quantities:
 Quantity   
 Description  
d19.value
the DISTANCE between this pair of atomsd20:      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
The DISTANCE action with label d20 calculates the following quantities:
 Quantity   
 Description  
d20.value
the DISTANCE between this pair of atomsd21:      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
The DISTANCE action with label d21 calculates the following quantities:
 Quantity   
 Description  
d21.value
the DISTANCE between this pair of atomsd22:      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
The DISTANCE action with label d22 calculates the following quantities:
 Quantity   
 Description  
d22.value
the DISTANCE between this pair of atomsd23:      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
The DISTANCE action with label d23 calculates the following quantities:
 Quantity   
 Description  
d23.value
the DISTANCE between this pair of atomsd24:      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
The DISTANCE action with label d24 calculates the following quantities:
 Quantity   
 Description  
d24.value
the DISTANCE between this pair of atomsd25:      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
The DISTANCE action with label d25 calculates the following quantities:
 Quantity   
 Description  
d25.value
the DISTANCE between this pair of atomsd26:      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
The DISTANCE action with label d26 calculates the following quantities:
 Quantity   
 Description  
d26.value
the DISTANCE between this pair of atomsd27:      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
The DISTANCE action with label d27 calculates the following quantities:
 Quantity   
 Description  
d27.value
the DISTANCE between this pair of atomsd28:      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
The DISTANCE action with label d28 calculates the following quantities:
 Quantity   
 Description  
d28.value
the DISTANCE between this pair of atomsd29:      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
The DISTANCE action with label d29 calculates the following quantities:
 Quantity   
 Description  
d29.value
the DISTANCE between this pair of atomsd30:      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
The DISTANCE action with label d30 calculates the following quantities:
 Quantity   
 Description  
d30.value
the DISTANCE between this pair of atomsd31:      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
The DISTANCE action with label d31 calculates the following quantities:
 Quantity   
 Description  
d31.value
the DISTANCE between this pair of atomsd32:      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
The DISTANCE action with label d32 calculates the following quantities:
 Quantity   
 Description  
d32.value
the DISTANCE between this pair of atomsd33:      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
The DISTANCE action with label d33 calculates the following quantities:
 Quantity   
 Description  
d33.value
the DISTANCE between this pair of atomsd34:      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
The DISTANCE action with label d34 calculates the following quantities:
 Quantity   
 Description  
d34.value
the DISTANCE between this pair of atomsd35:      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
The DISTANCE action with label d35 calculates the following quantities:
 Quantity   
 Description  
d35.value
the DISTANCE between this pair of atomsd36:      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
The DISTANCE action with label d36 calculates the following quantities:
 Quantity   
 Description  
d36.value
the DISTANCE between this pair of atomsd37:      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
The DISTANCE action with label d37 calculates the following quantities:
 Quantity   
 Description  
d37.value
the DISTANCE between this pair of atomsd38:      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
The DISTANCE action with label d38 calculates the following quantities:
 Quantity   
 Description  
d38.value
the DISTANCE between this pair of atomsd39:      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
The DISTANCE action with label d39 calculates the following quantities:
 Quantity   
 Description  
d39.value
the DISTANCE between this pair of atomsd40:      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
The DISTANCE action with label d40 calculates the following quantities:
 Quantity   
 Description  
d40.value
the DISTANCE between this pair of atomsd41:      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
The DISTANCE action with label d41 calculates the following quantities:
 Quantity   
 Description  
d41.value
the DISTANCE between this pair of atomsd42:      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
The DISTANCE action with label d42 calculates the following quantities:
 Quantity   
 Description  
d42.value
the DISTANCE between this pair of atomsd43:      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
The DISTANCE action with label d43 calculates the following quantities:
 Quantity   
 Description  
d43.value
the DISTANCE between this pair of atomsd44:      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
The DISTANCE action with label d44 calculates the following quantities:
 Quantity   
 Description  
d44.value
the DISTANCE between this pair of atomsd45:      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

The DISTANCE action with label d45 calculates the following quantities:
 Quantity   
 Description  
d45.value
the DISTANCE between this pair of atomsPRINTPrint 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