Project ID: plumID:22.004
Source: input_files/Claisen_reaction/2_Sampling/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_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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=8
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=8 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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 D_0 The d_0 parameter of the switching function=0.0
a_1_12The COORDINATION action with label a_1_12 calculates the following quantities:| Quantity | Type | Description |
| a_1_12 | 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)=12 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=8
a_1_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_1_13The COORDINATION action with label a_1_13 calculates the following quantities:| Quantity | Type | Description |
| a_1_13 | 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)=13 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=8
a_1_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_1_14The COORDINATION action with label a_1_14 calculates the following quantities:| Quantity | Type | Description |
| a_1_14 | 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)=14 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=8
a_1_14: 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)=14 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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 D_0 The d_0 parameter of the switching function=0.0
a_2_12The COORDINATION action with label a_2_12 calculates the following quantities:| Quantity | Type | Description |
| a_2_12 | 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)=12 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=8
a_2_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_2_13The COORDINATION action with label a_2_13 calculates the following quantities:| Quantity | Type | Description |
| a_2_13 | 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)=13 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=8
a_2_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_2_14The COORDINATION action with label a_2_14 calculates the following quantities:| Quantity | Type | Description |
| a_2_14 | 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)=14 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=8
a_2_14: 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)=14 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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 D_0 The d_0 parameter of the switching function=0.0
a_3_12The COORDINATION action with label a_3_12 calculates the following quantities:| Quantity | Type | Description |
| a_3_12 | 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)=12 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=8
a_3_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_3_13The COORDINATION action with label a_3_13 calculates the following quantities:| Quantity | Type | Description |
| a_3_13 | 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)=13 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=8
a_3_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_3_14The COORDINATION action with label a_3_14 calculates the following quantities:| Quantity | Type | Description |
| a_3_14 | 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)=14 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=8
a_3_14: 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)=14 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=8 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=8
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=8 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=8
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=8 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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=8
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=8 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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 D_0 The d_0 parameter of the switching function=0.0
a_4_12The COORDINATION action with label a_4_12 calculates the following quantities:| Quantity | Type | Description |
| a_4_12 | 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)=12 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=8
a_4_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_4_13The COORDINATION action with label a_4_13 calculates the following quantities:| Quantity | Type | Description |
| a_4_13 | 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)=13 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=8
a_4_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_4_14The COORDINATION action with label a_4_14 calculates the following quantities:| Quantity | Type | Description |
| a_4_14 | 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)=14 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=8
a_4_14: 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)=14 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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 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=8
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=8 D_0 The d_0 parameter of the switching function=0.0
a_5_12The COORDINATION action with label a_5_12 calculates the following quantities:| Quantity | Type | Description |
| a_5_12 | 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)=12 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=8
a_5_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_5_13The COORDINATION action with label a_5_13 calculates the following quantities:| Quantity | Type | Description |
| a_5_13 | 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)=13 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=8
a_5_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_5_14The COORDINATION action with label a_5_14 calculates the following quantities:| Quantity | Type | Description |
| a_5_14 | 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)=14 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=8
a_5_14: 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)=14 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=8 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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=8
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=8 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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 D_0 The d_0 parameter of the switching function=0.0
a_6_12The COORDINATION action with label a_6_12 calculates the following quantities:| Quantity | Type | Description |
| a_6_12 | 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)=12 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=8
a_6_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_6_13The COORDINATION action with label a_6_13 calculates the following quantities:| Quantity | Type | Description |
| a_6_13 | 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)=13 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=8
a_6_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_6_14The COORDINATION action with label a_6_14 calculates the following quantities:| Quantity | Type | Description |
| a_6_14 | 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)=14 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=8
a_6_14: 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)=14 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=8 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=8
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=8 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=8
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=8 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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 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=8
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=8 D_0 The d_0 parameter of the switching function=0.0
a_7_12The COORDINATION action with label a_7_12 calculates the following quantities:| Quantity | Type | Description |
| a_7_12 | 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)=12 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=8
a_7_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_7_13The COORDINATION action with label a_7_13 calculates the following quantities:| Quantity | Type | Description |
| a_7_13 | 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)=13 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=8
a_7_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_7_14The COORDINATION action with label a_7_14 calculates the following quantities:| Quantity | Type | Description |
| a_7_14 | 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)=14 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=8
a_7_14: 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)=14 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=8 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=8
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=8 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=8
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=8 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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=8 D_0 The d_0 parameter of the switching function=0.0
a_8_12The COORDINATION action with label a_8_12 calculates the following quantities:| Quantity | Type | Description |
| a_8_12 | 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)=12 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=8
a_8_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_8_13The COORDINATION action with label a_8_13 calculates the following quantities:| Quantity | Type | Description |
| a_8_13 | 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)=13 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=8
a_8_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_8_14The COORDINATION action with label a_8_14 calculates the following quantities:| Quantity | Type | Description |
| a_8_14 | 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)=14 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=8
a_8_14: 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)=14 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=8 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=8
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=8 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=8
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=8 D_0 The d_0 parameter of the switching function=0.0
a_9_12The COORDINATION action with label a_9_12 calculates the following quantities:| Quantity | Type | Description |
| a_9_12 | 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)=12 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=8
a_9_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_9_13The COORDINATION action with label a_9_13 calculates the following quantities:| Quantity | Type | Description |
| a_9_13 | 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)=13 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=8
a_9_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_9_14The COORDINATION action with label a_9_14 calculates the following quantities:| Quantity | Type | Description |
| a_9_14 | 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)=14 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=8
a_9_14: 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)=14 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=8 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=8
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=8 D_0 The d_0 parameter of the switching function=0.0
a_10_12The COORDINATION action with label a_10_12 calculates the following quantities:| Quantity | Type | Description |
| a_10_12 | 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)=12 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=8
a_10_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_10_13The COORDINATION action with label a_10_13 calculates the following quantities:| Quantity | Type | Description |
| a_10_13 | 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)=13 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=8
a_10_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_10_14The COORDINATION action with label a_10_14 calculates the following quantities:| Quantity | Type | Description |
| a_10_14 | 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)=14 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=8
a_10_14: 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)=14 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=8 D_0 The d_0 parameter of the switching function=0.0
a_11_12The COORDINATION action with label a_11_12 calculates the following quantities:| Quantity | Type | Description |
| a_11_12 | 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)=12 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=8
a_11_12: 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)=12 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=8 D_0 The d_0 parameter of the switching function=0.0
a_11_13The COORDINATION action with label a_11_13 calculates the following quantities:| Quantity | Type | Description |
| a_11_13 | 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)=13 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=8
a_11_13: 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)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_11_14The COORDINATION action with label a_11_14 calculates the following quantities:| Quantity | Type | Description |
| a_11_14 | 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)=14 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=8
a_11_14: 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)=14 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=8 D_0 The d_0 parameter of the switching function=0.0
a_12_13The COORDINATION action with label a_12_13 calculates the following quantities:| Quantity | Type | Description |
| a_12_13 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=13 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=8
a_12_13: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=13 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=8 D_0 The d_0 parameter of the switching function=0.0
a_12_14The COORDINATION action with label a_12_14 calculates the following quantities:| Quantity | Type | Description |
| a_12_14 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14 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=8
a_12_14: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14 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=8 D_0 The d_0 parameter of the switching function=0.0
a_13_14The COORDINATION action with label a_13_14 calculates the following quantities:| Quantity | Type | Description |
| a_13_14 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14 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=8
a_13_14: COORDINATIONCalculate coordination numbers. This action uses the defaults shown here. More details GROUPAFirst list of atoms=13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14 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=8 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=torch_cv.pt ARGthe labels of the values from which the function is calculated=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_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_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_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_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_7,a_6_8,a_6_9,a_6_10,a_6_11,a_6_12,a_6_13,a_6_14,a_7_8,a_7_9,a_7_10,a_7_11,a_7_12,a_7_13,a_7_14,a_8_9,a_8_10,a_8_11,a_8_12,a_8_13,a_8_14,a_9_10,a_9_11,a_9_12,a_9_13,a_9_14,a_10_11,a_10_12,a_10_13,a_10_14,a_11_12,a_11_13,a_11_14,a_12_13,a_12_14,a_13_14
cv2The CUSTOM action with label cv2 calculates the following quantities:| Quantity | Type | Description |
| cv2 | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cv.* FUNCthe function you wish to evaluate=x+x^3 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
uwThe UPPER_WALLS action with label uw calculates the following quantities:| Quantity | Type | Description |
| uw.bias | scalar | the instantaneous value of the bias potential |
| uw.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=cv2.* ATthe positions of the wall=3.0 KAPPAthe force constant for the wall=1000
lwThe LOWER_WALLS action with label lw calculates the following quantities:| Quantity | Type | Description |
| lw.bias | scalar | the instantaneous value of the bias potential |
| lw.force2 | scalar | the instantaneous value of the squared force due to this bias potential |
: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=cv2.* ATthe positions of the wall=-3.0 KAPPAthe force constant for the wall=1000
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=cv2.*
PACEthe frequency for kernel deposition=1000
BARRIERthe free energy barrier to be overcome=250
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=cv2.*
PACEthe frequency for kernel deposition=1000
BARRIERthe free energy barrier to be overcome=250
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=cv2.*,opes.*,uw.bias,lw.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
