Project ID: plumID:22.004
Source: input_files/Aldol_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
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A
The UNITS action with label calculates somethinga_1_1The COORDINATION action with label a_1_1 calculates the following quantities:| Quantity | Type | Description |
| a_1_1 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=1 R_0The 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_1: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=1 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_2The COORDINATION action with label a_1_2 calculates the following quantities:| Quantity | Type | Description |
| a_1_2 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=2 R_0The 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_2: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=2 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_3The COORDINATION action with label a_1_3 calculates the following quantities:| Quantity | Type | Description |
| a_1_3 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_4The COORDINATION action with label a_1_4 calculates the following quantities:| Quantity | Type | Description |
| a_1_4 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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_4: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_5The COORDINATION action with label a_1_5 calculates the following quantities:| Quantity | Type | Description |
| a_1_5 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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_5: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_6The COORDINATION action with label a_1_6 calculates the following quantities:| Quantity | Type | Description |
| a_1_6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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_6: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_7The COORDINATION action with label a_1_7 calculates the following quantities:| Quantity | Type | Description |
| a_1_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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_7: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_8The COORDINATION action with label a_1_8 calculates the following quantities:| Quantity | Type | Description |
| a_1_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_9The COORDINATION action with label a_1_9 calculates the following quantities:| Quantity | Type | Description |
| a_1_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_10The COORDINATION action with label a_1_10 calculates the following quantities:| Quantity | Type | Description |
| a_1_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_1_11The COORDINATION action with label a_1_11 calculates the following quantities:| Quantity | Type | Description |
| a_1_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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_11: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_1The CUSTOM action with label a_2_1 calculates the following quantities:| Quantity | Type | Description |
| a_2_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_2 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_2_2The COORDINATION action with label a_2_2 calculates the following quantities:| Quantity | Type | Description |
| a_2_2 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=2 R_0The 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_2: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=2 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_3The COORDINATION action with label a_2_3 calculates the following quantities:| Quantity | Type | Description |
| a_2_3 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_4The COORDINATION action with label a_2_4 calculates the following quantities:| Quantity | Type | Description |
| a_2_4 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_5The COORDINATION action with label a_2_5 calculates the following quantities:| Quantity | Type | Description |
| a_2_5 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_6The COORDINATION action with label a_2_6 calculates the following quantities:| Quantity | Type | Description |
| a_2_6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_7The COORDINATION action with label a_2_7 calculates the following quantities:| Quantity | Type | Description |
| a_2_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_8The COORDINATION action with label a_2_8 calculates the following quantities:| Quantity | Type | Description |
| a_2_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_9The COORDINATION action with label a_2_9 calculates the following quantities:| Quantity | Type | Description |
| a_2_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_10The COORDINATION action with label a_2_10 calculates the following quantities:| Quantity | Type | Description |
| a_2_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_2_11The COORDINATION action with label a_2_11 calculates the following quantities:| Quantity | Type | Description |
| a_2_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_1The CUSTOM action with label a_3_1 calculates the following quantities:| Quantity | Type | Description |
| a_3_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_3 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_3_2The CUSTOM action with label a_3_2 calculates the following quantities:| Quantity | Type | Description |
| a_3_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_3 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_3_3The COORDINATION action with label a_3_3 calculates the following quantities:| Quantity | Type | Description |
| a_3_3 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3 R_0The 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_3: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_4The COORDINATION action with label a_3_4 calculates the following quantities:| Quantity | Type | Description |
| a_3_4 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_5The COORDINATION action with label a_3_5 calculates the following quantities:| Quantity | Type | Description |
| a_3_5 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_6The COORDINATION action with label a_3_6 calculates the following quantities:| Quantity | Type | Description |
| a_3_6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_7The COORDINATION action with label a_3_7 calculates the following quantities:| Quantity | Type | Description |
| a_3_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_8The COORDINATION action with label a_3_8 calculates the following quantities:| Quantity | Type | Description |
| a_3_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_9The COORDINATION action with label a_3_9 calculates the following quantities:| Quantity | Type | Description |
| a_3_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_10The COORDINATION action with label a_3_10 calculates the following quantities:| Quantity | Type | Description |
| a_3_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_3_11The COORDINATION action with label a_3_11 calculates the following quantities:| Quantity | Type | Description |
| a_3_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_1The CUSTOM action with label a_4_1 calculates the following quantities:| Quantity | Type | Description |
| a_4_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_4_2The CUSTOM action with label a_4_2 calculates the following quantities:| Quantity | Type | Description |
| a_4_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_4_3The CUSTOM action with label a_4_3 calculates the following quantities:| Quantity | Type | Description |
| a_4_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_4_4The COORDINATION action with label a_4_4 calculates the following quantities:| Quantity | Type | Description |
| a_4_4 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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_4: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=4 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_5The COORDINATION action with label a_4_5 calculates the following quantities:| Quantity | Type | Description |
| a_4_5 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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_5: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_6The COORDINATION action with label a_4_6 calculates the following quantities:| Quantity | Type | Description |
| a_4_6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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_6: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_7The COORDINATION action with label a_4_7 calculates the following quantities:| Quantity | Type | Description |
| a_4_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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_7: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_8The COORDINATION action with label a_4_8 calculates the following quantities:| Quantity | Type | Description |
| a_4_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_9The COORDINATION action with label a_4_9 calculates the following quantities:| Quantity | Type | Description |
| a_4_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_10The COORDINATION action with label a_4_10 calculates the following quantities:| Quantity | Type | Description |
| a_4_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_4_11The COORDINATION action with label a_4_11 calculates the following quantities:| Quantity | Type | Description |
| a_4_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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_11: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_1The CUSTOM action with label a_5_1 calculates the following quantities:| Quantity | Type | Description |
| a_5_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_5_2The CUSTOM action with label a_5_2 calculates the following quantities:| Quantity | Type | Description |
| a_5_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_5_3The CUSTOM action with label a_5_3 calculates the following quantities:| Quantity | Type | Description |
| a_5_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_5_4The CUSTOM action with label a_5_4 calculates the following quantities:| Quantity | Type | Description |
| a_5_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_5_5The COORDINATION action with label a_5_5 calculates the following quantities:| Quantity | Type | Description |
| a_5_5 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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_5: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=5 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_6The COORDINATION action with label a_5_6 calculates the following quantities:| Quantity | Type | Description |
| a_5_6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_7The COORDINATION action with label a_5_7 calculates the following quantities:| Quantity | Type | Description |
| a_5_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_8The COORDINATION action with label a_5_8 calculates the following quantities:| Quantity | Type | Description |
| a_5_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_9The COORDINATION action with label a_5_9 calculates the following quantities:| Quantity | Type | Description |
| a_5_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_10The COORDINATION action with label a_5_10 calculates the following quantities:| Quantity | Type | Description |
| a_5_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_5_11The COORDINATION action with label a_5_11 calculates the following quantities:| Quantity | Type | Description |
| a_5_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_6_1The CUSTOM action with label a_6_1 calculates the following quantities:| Quantity | Type | Description |
| a_6_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_6_2The CUSTOM action with label a_6_2 calculates the following quantities:| Quantity | Type | Description |
| a_6_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_6_3The CUSTOM action with label a_6_3 calculates the following quantities:| Quantity | Type | Description |
| a_6_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_6_4The CUSTOM action with label a_6_4 calculates the following quantities:| Quantity | Type | Description |
| a_6_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_6_5The CUSTOM action with label a_6_5 calculates the following quantities:| Quantity | Type | Description |
| a_6_5 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_6_6The COORDINATION action with label a_6_6 calculates the following quantities:| Quantity | Type | Description |
| a_6_6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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_6: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=6 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_6_7The COORDINATION action with label a_6_7 calculates the following quantities:| Quantity | Type | Description |
| a_6_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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_7: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_6_8The COORDINATION action with label a_6_8 calculates the following quantities:| Quantity | Type | Description |
| a_6_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_6_9The COORDINATION action with label a_6_9 calculates the following quantities:| Quantity | Type | Description |
| a_6_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_6_10The COORDINATION action with label a_6_10 calculates the following quantities:| Quantity | Type | Description |
| a_6_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_6_11The COORDINATION action with label a_6_11 calculates the following quantities:| Quantity | Type | Description |
| a_6_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_7_1The CUSTOM action with label a_7_1 calculates the following quantities:| Quantity | Type | Description |
| a_7_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_7_2The CUSTOM action with label a_7_2 calculates the following quantities:| Quantity | Type | Description |
| a_7_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_7_3The CUSTOM action with label a_7_3 calculates the following quantities:| Quantity | Type | Description |
| a_7_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_7_4The CUSTOM action with label a_7_4 calculates the following quantities:| Quantity | Type | Description |
| a_7_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_7_5The CUSTOM action with label a_7_5 calculates the following quantities:| Quantity | Type | Description |
| a_7_5 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_7_6The CUSTOM action with label a_7_6 calculates the following quantities:| Quantity | Type | Description |
| a_7_6 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_7_7The COORDINATION action with label a_7_7 calculates the following quantities:| Quantity | Type | Description |
| a_7_7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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_7: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_7_8The COORDINATION action with label a_7_8 calculates the following quantities:| Quantity | Type | Description |
| a_7_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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_8: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_7_9The COORDINATION action with label a_7_9 calculates the following quantities:| Quantity | Type | Description |
| a_7_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_7_10The COORDINATION action with label a_7_10 calculates the following quantities:| Quantity | Type | Description |
| a_7_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_7_11The COORDINATION action with label a_7_11 calculates the following quantities:| Quantity | Type | Description |
| a_7_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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_11: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_8_1The CUSTOM action with label a_8_1 calculates the following quantities:| Quantity | Type | Description |
| a_8_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_2The CUSTOM action with label a_8_2 calculates the following quantities:| Quantity | Type | Description |
| a_8_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_3The CUSTOM action with label a_8_3 calculates the following quantities:| Quantity | Type | Description |
| a_8_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_4The CUSTOM action with label a_8_4 calculates the following quantities:| Quantity | Type | Description |
| a_8_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_5The CUSTOM action with label a_8_5 calculates the following quantities:| Quantity | Type | Description |
| a_8_5 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_6The CUSTOM action with label a_8_6 calculates the following quantities:| Quantity | Type | Description |
| a_8_6 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_7The CUSTOM action with label a_8_7 calculates the following quantities:| Quantity | Type | Description |
| a_8_7 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_8_8The COORDINATION action with label a_8_8 calculates the following quantities:| Quantity | Type | Description |
| a_8_8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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_8_8: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=8 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_8_9The COORDINATION action with label a_8_9 calculates the following quantities:| Quantity | Type | Description |
| a_8_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_8_10The COORDINATION action with label a_8_10 calculates the following quantities:| Quantity | Type | Description |
| a_8_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_8_11The COORDINATION action with label a_8_11 calculates the following quantities:| Quantity | Type | Description |
| a_8_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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_8_11: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_9_1The CUSTOM action with label a_9_1 calculates the following quantities:| Quantity | Type | Description |
| a_9_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_2The CUSTOM action with label a_9_2 calculates the following quantities:| Quantity | Type | Description |
| a_9_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_3The CUSTOM action with label a_9_3 calculates the following quantities:| Quantity | Type | Description |
| a_9_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_4The CUSTOM action with label a_9_4 calculates the following quantities:| Quantity | Type | Description |
| a_9_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_5The CUSTOM action with label a_9_5 calculates the following quantities:| Quantity | Type | Description |
| a_9_5 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_6The CUSTOM action with label a_9_6 calculates the following quantities:| Quantity | Type | Description |
| a_9_6 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_7The CUSTOM action with label a_9_7 calculates the following quantities:| Quantity | Type | Description |
| a_9_7 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_8The CUSTOM action with label a_9_8 calculates the following quantities:| Quantity | Type | Description |
| a_9_8 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_8_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_9_9The COORDINATION action with label a_9_9 calculates the following quantities:| Quantity | Type | Description |
| a_9_9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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_9: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=9 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_9_10The COORDINATION action with label a_9_10 calculates the following quantities:| Quantity | Type | Description |
| a_9_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_9_11The COORDINATION action with label a_9_11 calculates the following quantities:| Quantity | Type | Description |
| a_9_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_10_1The CUSTOM action with label a_10_1 calculates the following quantities:| Quantity | Type | Description |
| a_10_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_2The CUSTOM action with label a_10_2 calculates the following quantities:| Quantity | Type | Description |
| a_10_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_3The CUSTOM action with label a_10_3 calculates the following quantities:| Quantity | Type | Description |
| a_10_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_4The CUSTOM action with label a_10_4 calculates the following quantities:| Quantity | Type | Description |
| a_10_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_5The CUSTOM action with label a_10_5 calculates the following quantities:| Quantity | Type | Description |
| a_10_5 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_6The CUSTOM action with label a_10_6 calculates the following quantities:| Quantity | Type | Description |
| a_10_6 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_7The CUSTOM action with label a_10_7 calculates the following quantities:| Quantity | Type | Description |
| a_10_7 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_8The CUSTOM action with label a_10_8 calculates the following quantities:| Quantity | Type | Description |
| a_10_8 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_8_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_9The CUSTOM action with label a_10_9 calculates the following quantities:| Quantity | Type | Description |
| a_10_9 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_9_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_10_10The COORDINATION action with label a_10_10 calculates the following quantities:| Quantity | Type | Description |
| a_10_10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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_10: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=10 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_10_11The COORDINATION action with label a_10_11 calculates the following quantities:| Quantity | Type | Description |
| a_10_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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_11: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
a_11_1The CUSTOM action with label a_11_1 calculates the following quantities:| Quantity | Type | Description |
| a_11_1 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_2The CUSTOM action with label a_11_2 calculates the following quantities:| Quantity | Type | Description |
| a_11_2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_3The CUSTOM action with label a_11_3 calculates the following quantities:| Quantity | Type | Description |
| a_11_3 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_4The CUSTOM action with label a_11_4 calculates the following quantities:| Quantity | Type | Description |
| a_11_4 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_5The CUSTOM action with label a_11_5 calculates the following quantities:| Quantity | Type | Description |
| a_11_5 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_6The CUSTOM action with label a_11_6 calculates the following quantities:| Quantity | Type | Description |
| a_11_6 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_7The CUSTOM action with label a_11_7 calculates the following quantities:| Quantity | Type | Description |
| a_11_7 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_8The CUSTOM action with label a_11_8 calculates the following quantities:| Quantity | Type | Description |
| a_11_8 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_8_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_9The CUSTOM action with label a_11_9 calculates the following quantities:| Quantity | Type | Description |
| a_11_9 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_9_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_10The CUSTOM action with label a_11_10 calculates the following quantities:| Quantity | Type | Description |
| a_11_10 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_10_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
a_11_11The COORDINATION action with label a_11_11 calculates the following quantities:| Quantity | Type | Description |
| a_11_11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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_11_11: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=11 R_0The 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 D_0 The d_0 parameter of the switching function=0.0
cvThe PYTORCH_MODEL action with label cv calculates the following quantities:| Quantity | Type | Description |
| cv.node-0 | scalar | Model outputs This is the 0th of these quantities |
: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=11_cv.pt ARGthe labels of the values from which the function is calculated=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_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_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_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_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_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_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_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_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_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_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
com1The COM action with label com1 calculates the following quantities:| Quantity | Type | Description |
| com1 | atoms | virtual atom calculated by COM action |
: COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-7
com2The COM action with label com2 calculates the following quantities:| Quantity | Type | Description |
| com2 | atoms | virtual atom calculated by COM action |
: COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=8-11
dc1The DISTANCE action with label dc1 calculates the following quantities:| Quantity | Type | Description |
| dc1 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com1,com2 NOPBC ignore the periodic boundary conditions when calculating distances
UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=dc1 ATthe positions of the wall=+5.0 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=uwall_1The UPPER_WALLS action with label uwall_1 calculates the following quantities:| Quantity | Type | Description |
| uwall_1.bias | scalar | the instantaneous value of the bias potential |
| uwall_1.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
opesThe OPES_METAD_EXPLORE action with label opes calculates the following quantities:| Quantity | Type | Description |
| opes.bias | scalar | the instantaneous value of the bias potential |
| opes.rct | scalar | estimate of c(t). log(exp(beta V)/beta, should become flat as the simulation converges. Do NOT use for reweighting |
| opes.zed | scalar | estimate of Z_n. should become flat once no new CV-space region is explored |
| opes.neff | scalar | effective sample size |
| opes.nker | scalar | total number of compressed kernels used to represent the bias |
: OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. This action has hidden defaults. More details ...
ARGthe labels of the scalars on which the bias will act=cv.*
PACEthe frequency for kernel deposition=500
BARRIERthe free energy barrier to be overcome=200
TEMP temperature=300.0
...
opes: OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. This action uses the defaults shown here. More details ...
ARGthe labels of the scalars on which the bias will act=cv.*
PACEthe frequency for kernel deposition=500
BARRIERthe free energy barrier to be overcome=200
TEMP temperature=300.0
SIGMA the initial widths of the kernels, divided by the square root of gamma=ADAPTIVE COMPRESSION_THRESHOLD merge kernels if closer than this threshold, in units of sigma=1 FILE a file in which the list of all deposited kernels is stored=KERNELS
...
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=cv.*,opes.*,*.bias FILEthe name of the file on which to output these quantities=colvar STRIDE the frequency with which the quantities of interest should be output=20
