Project ID: plumID:22.004
Source: input_files/Claisen_reaction/1_Discovery/plumed.dat
Originally used with PLUMED version: 2.8
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
tested onv2.9
tested onmaster
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A a_1_1:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=1
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_2:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_3:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=3
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_4:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=4
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_5:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=5
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_6:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=6
R_0
The r_0 parameter of the switching function
=1.6
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_7:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=7
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_8:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_9:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_10:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=10
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_1_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_2_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_2
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_2_2:
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)
=2
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_3:
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)
=3
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_4:
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)
=4
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_5:
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)
=5
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_6:
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)
=6
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_7:
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)
=7
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_8:
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)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_9:
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
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_10:
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)
=10
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_11:
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)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_12:
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)
=12
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_13:
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)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_2_14:
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)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_3_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_3
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_3_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_3
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_3_3:
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)
=3
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_4:
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)
=4
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_5:
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)
=5
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_6:
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)
=6
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_7:
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)
=7
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_8:
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)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_9:
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
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_10:
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)
=10
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_11:
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)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_12:
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)
=12
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_13:
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)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_3_14:
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)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_4_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_4
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_4_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_4
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_4_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_4
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_4_4:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=4
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_5:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=5
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_6:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=6
R_0
The r_0 parameter of the switching function
=1.6
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_7:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=7
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_8:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_9:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_10:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=10
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_4_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_5_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_5
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_5_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_5
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_5_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_5
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_5_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_5
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_5_5:
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)
=5
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_6:
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)
=6
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_7:
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)
=7
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_8:
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)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_9:
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
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_10:
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)
=10
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_11:
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)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_12:
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)
=12
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_13:
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)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_5_14:
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)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_6_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_6
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_6_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_6
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_6_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_6
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_6_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_6
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_6_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_6
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_6_6:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=6
R_0
The r_0 parameter of the switching function
=1.6
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_7:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=7
R_0
The r_0 parameter of the switching function
=1.6
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_8:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_9:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_10:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=10
R_0
The r_0 parameter of the switching function
=1.6
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.6
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_6_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=6
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_7_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_7
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_7_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_7
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_7_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_7
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_7_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_7
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_7_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_7
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_7_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_7
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_7_7:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=7
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_8:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_9:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_10:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=10
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_7_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=7
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_8_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_8
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_8_8:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=8
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_8_9:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=9
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_8_10:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=10
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_8_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_8_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_8_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_8_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=8
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_9_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_8:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_8_9
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_9_9:
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)
=9
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_9_10:
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)
=10
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_9_11:
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)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_9_12:
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)
=12
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_9_13:
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)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_9_14:
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)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_10_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_8:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_8_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_9:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_9_10
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_10_10:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=10
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=10
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_10_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=10
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_10_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=10
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_10_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=10
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_10_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=10
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_11_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_8:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_8_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_9:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_9_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_10:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_10_11
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_11_11:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=11
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=11
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_11_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=11
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_11_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=11
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_11_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=11
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_12_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_8:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_8_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_9:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_9_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_10:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_10_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_11:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_11_12
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_12_12:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=12
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=12
R_0
The r_0 parameter of the switching function
=1.7
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_12_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=12
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_12_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=12
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_13_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_8:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_8_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_9:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_9_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_10:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_10_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_11:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_11_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_12:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_12_13
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_13_13:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=13
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=13
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10 a_13_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=13
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
a_14_1:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_1_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_2:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_2_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_3:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_3_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_4:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_4_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_5:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_5_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_6:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_6_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_7:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_7_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_8:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_8_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_9:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_9_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_10:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_10_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_11:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_11_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_12:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_12_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_13:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the input to this function
=a_13_14
FUNC
the function you wish to evaluate
=x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO a_14_14:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=14
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=14
R_0
The r_0 parameter of the switching function
=1.2
NN
The n parameter of the switching function
=6
MM
The m parameter of the switching function; 0 implies 2*NN
=10
cv:
PYTORCH_MODEL
Load a PyTorch model compiled with TorchScript. More details
FILE
Filename of the PyTorch compiled model
=14_cv.pt
ARG
the input for this action is the scalar output from one or more other actions
=a_1_1,a_1_2,a_1_3,a_1_4,a_1_5,a_1_6,a_1_7,a_1_8,a_1_9,a_1_10,a_1_11,a_1_12,a_1_13,a_1_14,a_2_1,a_2_2,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,a_2_9,a_2_10,a_2_11,a_2_12,a_2_13,a_2_14,a_3_1,a_3_2,a_3_3,a_3_4,a_3_5,a_3_6,a_3_7,a_3_8,a_3_9,a_3_10,a_3_11,a_3_12,a_3_13,a_3_14,a_4_1,a_4_2,a_4_3,a_4_4,a_4_5,a_4_6,a_4_7,a_4_8,a_4_9,a_4_10,a_4_11,a_4_12,a_4_13,a_4_14,a_5_1,a_5_2,a_5_3,a_5_4,a_5_5,a_5_6,a_5_7,a_5_8,a_5_9,a_5_10,a_5_11,a_5_12,a_5_13,a_5_14,a_6_1,a_6_2,a_6_3,a_6_4,a_6_5,a_6_6,a_6_7,a_6_8,a_6_9,a_6_10,a_6_11,a_6_12,a_6_13,a_6_14,a_7_1,a_7_2,a_7_3,a_7_4,a_7_5,a_7_6,a_7_7,a_7_8,a_7_9,a_7_10,a_7_11,a_7_12,a_7_13,a_7_14,a_8_1,a_8_2,a_8_3,a_8_4,a_8_5,a_8_6,a_8_7,a_8_8,a_8_9,a_8_10,a_8_11,a_8_12,a_8_13,a_8_14,a_9_1,a_9_2,a_9_3,a_9_4,a_9_5,a_9_6,a_9_7,a_9_8,a_9_9,a_9_10,a_9_11,a_9_12,a_9_13,a_9_14,a_10_1,a_10_2,a_10_3,a_10_4,a_10_5,a_10_6,a_10_7,a_10_8,a_10_9,a_10_10,a_10_11,a_10_12,a_10_13,a_10_14,a_11_1,a_11_2,a_11_3,a_11_4,a_11_5,a_11_6,a_11_7,a_11_8,a_11_9,a_11_10,a_11_11,a_11_12,a_11_13,a_11_14,a_12_1,a_12_2,a_12_3,a_12_4,a_12_5,a_12_6,a_12_7,a_12_8,a_12_9,a_12_10,a_12_11,a_12_12,a_12_13,a_12_14,a_13_1,a_13_2,a_13_3,a_13_4,a_13_5,a_13_6,a_13_7,a_13_8,a_13_9,a_13_10,a_13_11,a_13_12,a_13_13,a_13_14,a_14_1,a_14_2,a_14_3,a_14_4,a_14_5,a_14_6,a_14_7,a_14_8,a_14_9,a_14_10,a_14_11,a_14_12,a_14_13,a_14_14
opes:
OPES_METAD_EXPLORE
On-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=cv
PACE
the frequency for kernel deposition
=500
BARRIER
the free energy barrier to be overcome
=200
TEMP
temperature
=300.0 ...
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=cv.*,opes
FILE
the name of the file on which to output these quantities
=colvar
STRIDE
the frequency with which the quantities of interest should be output
=20