PLUMED-NEST

Project ID: plumID:20.008
Source: plumed.dat
Originally used with PLUMED version: 2.5.1
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

UNITS
This command sets the internal units for the code. More details
 
LENGTH
the units of lengths
=A 
TIME
the units of time
=fs

cnh1: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=9 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh1 calculates a scalar quantitycnh2: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=17 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh2 calculates a scalar quantitycnh3: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=30 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh3 calculates a scalar quantitycnh4: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=43 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh4 calculates a scalar quantitycnh5: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=56 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh5 calculates a scalar quantitycnh6: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=69 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh6 calculates a scalar quantitycnh7: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=82 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh7 calculates a scalar quantitycnh8: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=95 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh8 calculates a scalar quantitycnh9: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=108 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh9 calculates a scalar quantitycnh10: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=121 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh10 calculates a scalar quantitycnh11: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=134 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh11 calculates a scalar quantitycnh12: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=147 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh12 calculates a scalar quantitycnh13: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=160 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh13 calculates a scalar quantitycnh14: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=173 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh14 calculates a scalar quantitycnh15: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=186 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh15 calculates a scalar quantitycnh16: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=199 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh16 calculates a scalar quantitycnh17: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=212 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh17 calculates a scalar quantitycnh18: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=225 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh18 calculates a scalar quantitycnh19: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=238 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh19 calculates a scalar quantitycnh20: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=251 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnh20 calculates a scalar quantitycnh21: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=264 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2,3,5,16,29,42,55,68,81,94,107,120,133,146,159,172,185,198,211,224,237,250,263 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6

The COORDINATION action with label cnh21 calculates a scalar quantitycnoh11: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9   
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh11 calculates a scalar quantitycnoh12: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=17  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh12 calculates a scalar quantitycnoh13: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=30  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh13 calculates a scalar quantitycnoh14: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=43  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh14 calculates a scalar quantitycnoh15: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=56  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh15 calculates a scalar quantitycnoh16: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=69  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh16 calculates a scalar quantitycnoh17: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=82  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh17 calculates a scalar quantitycnoh18: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=95  
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh18 calculates a scalar quantitycnoh19: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=108 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh19 calculates a scalar quantitycnoh110: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=121 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh110 calculates a scalar quantitycnoh111: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=134 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh111 calculates a scalar quantitycnoh112: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=147 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh112 calculates a scalar quantitycnoh113: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=160 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh113 calculates a scalar quantitycnoh114: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=173 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh114 calculates a scalar quantitycnoh115: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=186 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh115 calculates a scalar quantitycnoh116: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=199 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh116 calculates a scalar quantitycnoh117: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=212 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh117 calculates a scalar quantitycnoh118: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=225 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh118 calculates a scalar quantitycnoh119: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=238 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh119 calculates a scalar quantitycnoh120: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=251 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh120 calculates a scalar quantitycnoh121: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=264 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6

The COORDINATION action with label cnoh121 calculates a scalar quantitycnoh21: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh21 calculates a scalar quantitycnoh22: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=17 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh22 calculates a scalar quantitycnoh23: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=30 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh23 calculates a scalar quantitycnoh24: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=43 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh24 calculates a scalar quantitycnoh25: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=56 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh25 calculates a scalar quantitycnoh26: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=69 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh26 calculates a scalar quantitycnoh27: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=82 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh27 calculates a scalar quantitycnoh28: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=95 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh28 calculates a scalar quantitycnoh29: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=108 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh29 calculates a scalar quantitycnoh210: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=121 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh210 calculates a scalar quantitycnoh211: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=134 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh211 calculates a scalar quantitycnoh212: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=147 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh212 calculates a scalar quantitycnoh213: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=160 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh213 calculates a scalar quantitycnoh214: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=173 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh214 calculates a scalar quantitycnoh215: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=186 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh215 calculates a scalar quantitycnoh216: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=199 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh216 calculates a scalar quantitycnoh217: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=212 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh217 calculates a scalar quantitycnoh218: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=225 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh218 calculates a scalar quantitycnoh219: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=238 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh219 calculates a scalar quantitycnoh220: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=251 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh220 calculates a scalar quantitycnoh221: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=3 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=264 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6

The COORDINATION action with label cnoh221 calculates a scalar quantitycnoh31: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh31 calculates a scalar quantitycnoh32: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=17 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh32 calculates a scalar quantitycnoh33: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=30 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh33 calculates a scalar quantitycnoh34: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=43 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh34 calculates a scalar quantitycnoh35: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=56 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh35 calculates a scalar quantitycnoh36: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=69 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh36 calculates a scalar quantitycnoh37: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=82 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh37 calculates a scalar quantitycnoh38: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=95 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh38 calculates a scalar quantitycnoh39: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=108 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh39 calculates a scalar quantitycnoh310: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=121 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh310 calculates a scalar quantitycnoh311: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=134 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh311 calculates a scalar quantitycnoh312: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=147 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh312 calculates a scalar quantitycnoh313: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=160 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh313 calculates a scalar quantitycnoh314: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=173 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh314 calculates a scalar quantitycnoh315: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=186 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh315 calculates a scalar quantitycnoh316: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=199 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh316 calculates a scalar quantitycnoh317: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=212 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh317 calculates a scalar quantitycnoh318: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=225 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh318 calculates a scalar quantitycnoh319: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=238 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh319 calculates a scalar quantitycnoh320: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=251 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6
The COORDINATION action with label cnoh320 calculates a scalar quantitycnoh321: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=264 
D_0
 The d_0 parameter of the switching function
=0.9 
R_0
The r_0 parameter of the switching function
=0.4 
NN
 The n parameter of the switching function 
=6

The COORDINATION action with label cnoh321 calculates a scalar quantitytcno11: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh11,cnh1 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno12: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh12,cnh2 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno13: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh13,cnh3 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno14: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh14,cnh4 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno15: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh15,cnh5 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno16: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh16,cnh6 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno17: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh17,cnh7 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno18: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh18,cnh8 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno19: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh19,cnh9 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno110: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh110,cnh10 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno111: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh111,cnh11 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno112: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh112,cnh12 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno113: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh113,cnh13 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno114: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh114,cnh14 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno115: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh115,cnh15 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno116: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh116,cnh16 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno117: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh117,cnh17 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno118: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh118,cnh18 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno119: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh119,cnh19 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno120: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh120,cnh20 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno121: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh121,cnh21 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO

tcno21: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh21,cnh1 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno22: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh22,cnh2 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno23: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh23,cnh3 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno24: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh24,cnh4 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno25: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh25,cnh5 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno26: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh26,cnh6 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno27: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh27,cnh7 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno28: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh28,cnh8 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno29: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh29,cnh9 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno210: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh210,cnh10 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno211: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh211,cnh11 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno212: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh212,cnh12 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno213: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh213,cnh13 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno214: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh214,cnh14 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno215: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh215,cnh15 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno216: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh216,cnh16 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno217: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh217,cnh17 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno218: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh218,cnh18 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno219: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh219,cnh19 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno220: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh220,cnh20 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno221: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh221,cnh21 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO

tcno31: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh31,cnh1 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno32: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh32,cnh2 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno33: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh33,cnh3 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno34: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh34,cnh4 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno35: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh35,cnh5 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno36: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh36,cnh6 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno37: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh37,cnh7 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno38: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh38,cnh8 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno39: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh39,cnh9 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno310: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh310,cnh10 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno311: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh311,cnh11 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno312: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh312,cnh12 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno313: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh313,cnh13 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno314: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh314,cnh14 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno315: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh315,cnh15 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno316: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh316,cnh16 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno317: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh317,cnh17 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno318: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh318,cnh18 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno319: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh319,cnh19 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno320: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh320,cnh20 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
tcno321: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input to this function
=cnoh321,cnh21 
VAR
the names to give each of the arguments in the function
=x,y 
FUNC
the function you wish to evaluate
=x/y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO

CUSTOM
Calculate a combination of variables using a custom expression. More details
 ...
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cno1
 
ARG
the input to this function
=tcno11,tcno12,tcno13,tcno14,tcno15,tcno16,tcno17,tcno18,tcno19,tcno110,tcno111,tcno112,tcno113,tcno114,tcno115,tcno116,tcno117,tcno118,tcno119,tcno120,tcno121
 
VAR
the names to give each of the arguments in the function
=x1,x2,x3,x4,x5,x6,x7,x8,x9,x10,x11,x12,x13,x14,x15,x16,x17,x18,x19,x20,x21
 
FUNC
the function you wish to evaluate
=x1+x2+x3+x4+x5+x6+x7+x8+x9+x10+x11+x12+x13+x14+x15+x16+x17+x18+x19+x20+x21
 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
... CUSTOM

CUSTOM
Calculate a combination of variables using a custom expression. More details
 ...
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cno2
ARG
the input to this function
=tcno21,tcno22,tcno23,tcno24,tcno25,tcno26,tcno27,tcno28,tcno29,tcno210,tcno211,tcno212,tcno213,tcno214,tcno215,tcno216,tcno217,tcno218,tcno219,tcno220,tcno221
 
VAR
the names to give each of the arguments in the function
=x1,x2,x3,x4,x5,x6,x7,x8,x9,x10,x11,x12,x13,x14,x15,x16,x17,x18,x19,x20,x21
 
FUNC
the function you wish to evaluate
=x1+x2+x3+x4+x5+x6+x7+x8+x9+x10+x11+x12+x13+x14+x15+x16+x17+x18+x19+x20+x21
 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
... CUSTOM

CUSTOM
Calculate a combination of variables using a custom expression. More details
 ...
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cno3
ARG
the input to this function
=tcno31,tcno32,tcno33,tcno34,tcno35,tcno36,tcno37,tcno38,tcno39,tcno310,tcno311,tcno312,tcno313,tcno314,tcno315,tcno316,tcno317,tcno318,tcno319,tcno320,tcno321
 
VAR
the names to give each of the arguments in the function
=x1,x2,x3,x4,x5,x6,x7,x8,x9,x10,x11,x12,x13,x14,x15,x16,x17,x18,x19,x20,x21
 
FUNC
the function you wish to evaluate
=x1+x2+x3+x4+x5+x6+x7+x8+x9+x10+x11+x12+x13+x14+x15+x16+x17+x18+x19+x20+x21
 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
... CUSTOM

CUSTOM
Calculate a combination of variables using a custom expression. More details
 ...
 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cno_tot
 
ARG
the input to this function
=cno1,cno2,cno3
 
VAR
the names to give each of the arguments in the function
=x1,x2,x3
 
FUNC
the function you wish to evaluate
=x1+x2+x3
 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
... CUSTOM

d1: 
DISTANCES
Calculate the distances between multiple piars of atoms More details
 
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=2,3,5 
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=9,17,30,43,56,69,82,95,108,121,134,147,160,173,186,199,212,215,238,251,264 
MIN
calculate the minimum value
={BETA=24.}

metad: 
METAD
Used to performed metadynamics on one or more collective variables. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=cno_tot,d1.min 
PACE
the frequency for hill addition
=12 
HEIGHT
the heights of the Gaussian hills
=0.4 
SIGMA
the widths of the Gaussian hills
=.1,0.2 
FILE
 a file in which the list of added hills is stored
=./plumed/HILLS 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=3 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=363 

### PRINT STRIDE=1 ARG=cnh1,cnh2,cnh3,cnh4,cnh5,cnh6,cnh7,cnh8,cnh9,cnh10,cnh11,cnh12,cnh13,cnh14,cnh15,cnh16,cnh17,cnh18,cnh19,cnh20,cnh21,cno_tot,metad.bias FILE=./plumed/COLVAR
The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
ARG
the input for this action is the scalar output from one or more other actions
=cno_tot,d1.min,metad.bias 
FILE
the name of the file on which to output these quantities
=./plumed/COLVAR