Project ID: plumID:23.007
Source: plumed-nest/nrpe4/plumed.dat
Originally used with PLUMED version: 2.4.2
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
=1-96
The WHOLEMOLECULES action with label calculates something =cn.dat
# INCLUDE FILE=cn.dat
The INCLUDE action with label cn.dat calculates somethingr1: =13,22
The COM action with label r1 calculates somethingr2: =41,50
The COM action with label r2 calculates somethingr3: =64,73
The COM action with label r3 calculates somethingr4: =86,95
The COM action with label r4 calculates somethingc: =r1,r1,r1,r2,r2,r3 =r2,r3,r4,r3,r4,r4 =0.5 =8 =12 =0.75 =10
The COORDINATION action with label c calculates the following quantities: Quantity | Description |
c.value | the value of the coordination |
c1: =r1 =r2 =0.5 =8 =12 =0.75 =10
The COORDINATION action with label c1 calculates the following quantities: Quantity | Description |
c1.value | the value of the coordination |
c2: =r1 =r3 =0.5 =8 =12 =0.75 =10
The COORDINATION action with label c2 calculates the following quantities: Quantity | Description |
c2.value | the value of the coordination |
c3: =r1 =r4 =0.5 =8 =12 =0.75 =10
The COORDINATION action with label c3 calculates the following quantities: Quantity | Description |
c3.value | the value of the coordination |
c4: =r2 =r3 =0.5 =8 =12 =0.75 =10
The COORDINATION action with label c4 calculates the following quantities: Quantity | Description |
c4.value | the value of the coordination |
c5: =r2 =r4 =0.5 =8 =12 =0.75 =10
The COORDINATION action with label c5 calculates the following quantities: Quantity | Description |
c5.value | the value of the coordination |
c6: =r3 =r4 =0.5 =8 =12 =0.75 =10
# --- End of included input --- The COORDINATION action with label c6 calculates the following quantities: Quantity | Description |
c6.value | the value of the coordination |
=cv.dat
# INCLUDE FILE=cv.dat
The INCLUDE action with label cv.dat calculates somethingphi0: =24,4,3,1
The TORSION action with label phi0 calculates the following quantities: Quantity | Description |
phi0.value | the TORSION involving these atoms |
phi1: =1,32,31,29
The TORSION action with label phi1 calculates the following quantities: Quantity | Description |
phi1.value | the TORSION involving these atoms |
phi2: =29,55,54,52
The TORSION action with label phi2 calculates the following quantities: Quantity | Description |
phi2.value | the TORSION involving these atoms |
psi0: =26,24,4,3
The TORSION action with label psi0 calculates the following quantities: Quantity | Description |
psi0.value | the TORSION involving these atoms |
psi1: =3,1,32,31
The TORSION action with label psi1 calculates the following quantities: Quantity | Description |
psi1.value | the TORSION involving these atoms |
psi2: =31,29,55,54
The TORSION action with label psi2 calculates the following quantities: Quantity | Description |
psi2.value | the TORSION involving these atoms |
psi3: =54,52,77,75
The TORSION action with label psi3 calculates the following quantities: Quantity | Description |
psi3.value | the TORSION involving these atoms |
omega0: =4,3,1,32
The TORSION action with label omega0 calculates the following quantities: Quantity | Description |
omega0.value | the TORSION involving these atoms |
omega1: =32,31,29,55
The TORSION action with label omega1 calculates the following quantities: Quantity | Description |
omega1.value | the TORSION involving these atoms |
omega2: =55,54,52,77
The TORSION action with label omega2 calculates the following quantities: Quantity | Description |
omega2.value | the TORSION involving these atoms |
chi0: =4,3,7,9
The TORSION action with label chi0 calculates the following quantities: Quantity | Description |
chi0.value | the TORSION involving these atoms |
chi1: =32,31,35,37
The TORSION action with label chi1 calculates the following quantities: Quantity | Description |
chi1.value | the TORSION involving these atoms |
chi2: =55,54,58,60
The TORSION action with label chi2 calculates the following quantities: Quantity | Description |
chi2.value | the TORSION involving these atoms |
chi3: =77,75,80,82
The TORSION action with label chi3 calculates the following quantities: Quantity | Description |
chi3.value | the TORSION involving these atoms |
chi20: =3,7,13,14
The TORSION action with label chi20 calculates the following quantities: Quantity | Description |
chi20.value | the TORSION involving these atoms |
chi21: =31,35,41,42
The TORSION action with label chi21 calculates the following quantities: Quantity | Description |
chi21.value | the TORSION involving these atoms |
chi22: =54,58,64,65
The TORSION action with label chi22 calculates the following quantities: Quantity | Description |
chi22.value | the TORSION involving these atoms |
chi23: =75,80,86,87
# --- End of included input --- The TORSION action with label chi23 calculates the following quantities: Quantity | Description |
chi23.value | the TORSION involving these atoms |
=imp.dat
# INCLUDE FILE=imp.dat
The INCLUDE action with label imp.dat calculates somethingimp0: =7,8,9,13
The TORSION action with label imp0 calculates the following quantities: Quantity | Description |
imp0.value | the TORSION involving these atoms |
imp1: =35,36,37,41
The TORSION action with label imp1 calculates the following quantities: Quantity | Description |
imp1.value | the TORSION involving these atoms |
imp2: =58,59,60,64
The TORSION action with label imp2 calculates the following quantities: Quantity | Description |
imp2.value | the TORSION involving these atoms |
imp3: =80,81,82,86
# --- End of included input ---
The TORSION action with label imp3 calculates the following quantities: Quantity | Description |
imp3.value | the TORSION involving these atoms |
rg: =RADIUS =1,3,4,29,31,32,52,54,55,75,77
The GYRATION action with label rg calculates the following quantities: Quantity | Description |
rg.value | the radius that was computed from the weights |
=imp0,imp1,imp2,imp3 =0.7,0.7,0.7,0.7 =150,150,150,150 =restraint
The RESTRAINT action with label restraint calculates the following quantities: Quantity | Description |
restraint.bias | the instantaneous value of the bias potential |
restraint.force2 | the instantaneous value of the squared force due to this bias potential |
=imp0,imp1,imp2,imp3 =0.7,0.7,0.7,0.7 =150,150,150,150 =restraint =0.0,0.0,0.0,0.0
...
=c,c1,c2,c3,c4,c5,c6,rg,omega0,omega1,omega2,phi0,phi1,phi2,psi0,psi1,psi2,psi3,chi0,chi1,chi2,chi3
=0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.1,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35
=2.5
=500
=50
=-1,-1,-1,-1,-1,-1,-1,-1,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi
=20,20,20,20,20,20,20,20,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi,pi
=pb
=HILLS_c,HILLS_c1,HILLS_c2,HILLS_c3,HILLS_c4,HILLS_c5,HILLS_c6,HILLS_rg,HILLS_omega0,HILLS_omega1,HILLS_omega2,HILLS_phi0,HILLS_phi1,HILLS_phi2,HILLS_psi0,HILLS_psi1,HILLS_psi2,HILLS_psi3,HILLS_chi0,HILLS_chi1,HILLS_chi2,HILLS_chi3
... PBMETAD
The PBMETAD action with label pb calculates the following quantities: Quantity | Description |
pb.bias | the instantaneous value of the bias potential |
=500 =COLVAR