PLUMED-NEST-TEST-SITE

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_2: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_2 calculates the following quantities:
 Quantity   
 Description  
a_1_2.value
the value of the coordinationa_1_3: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_3 calculates the following quantities:
 Quantity   
 Description  
a_1_3.value
the value of the coordinationa_1_4: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_4 calculates the following quantities:
 Quantity   
 Description  
a_1_4.value
the value of the coordinationa_1_5: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_5 calculates the following quantities:
 Quantity   
 Description  
a_1_5.value
the value of the coordinationa_1_6: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_6 calculates the following quantities:
 Quantity   
 Description  
a_1_6.value
the value of the coordinationa_1_7: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_7 calculates the following quantities:
 Quantity   
 Description  
a_1_7.value
the value of the coordinationa_1_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_8 calculates the following quantities:
 Quantity   
 Description  
a_1_8.value
the value of the coordinationa_1_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_9 calculates the following quantities:
 Quantity   
 Description  
a_1_9.value
the value of the coordinationa_1_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_10 calculates the following quantities:
 Quantity   
 Description  
a_1_10.value
the value of the coordinationa_1_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_11 calculates the following quantities:
 Quantity   
 Description  
a_1_11.value
the value of the coordinationa_1_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_12 calculates the following quantities:
 Quantity   
 Description  
a_1_12.value
the value of the coordinationa_1_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_1_13 calculates the following quantities:
 Quantity   
 Description  
a_1_13.value
the value of the coordinationa_1_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_1_14 calculates the following quantities:
 Quantity   
 Description  
a_1_14.value
the value of the coordinationa_2_3: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_3 calculates the following quantities:
 Quantity   
 Description  
a_2_3.value
the value of the coordinationa_2_4: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_4 calculates the following quantities:
 Quantity   
 Description  
a_2_4.value
the value of the coordinationa_2_5: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_5 calculates the following quantities:
 Quantity   
 Description  
a_2_5.value
the value of the coordinationa_2_6: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_6 calculates the following quantities:
 Quantity   
 Description  
a_2_6.value
the value of the coordinationa_2_7: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_7 calculates the following quantities:
 Quantity   
 Description  
a_2_7.value
the value of the coordinationa_2_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_8 calculates the following quantities:
 Quantity   
 Description  
a_2_8.value
the value of the coordinationa_2_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_9 calculates the following quantities:
 Quantity   
 Description  
a_2_9.value
the value of the coordinationa_2_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_10 calculates the following quantities:
 Quantity   
 Description  
a_2_10.value
the value of the coordinationa_2_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_11 calculates the following quantities:
 Quantity   
 Description  
a_2_11.value
the value of the coordinationa_2_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_12 calculates the following quantities:
 Quantity   
 Description  
a_2_12.value
the value of the coordinationa_2_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_2_13 calculates the following quantities:
 Quantity   
 Description  
a_2_13.value
the value of the coordinationa_2_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_2_14 calculates the following quantities:
 Quantity   
 Description  
a_2_14.value
the value of the coordinationa_3_4: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_4 calculates the following quantities:
 Quantity   
 Description  
a_3_4.value
the value of the coordinationa_3_5: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_5 calculates the following quantities:
 Quantity   
 Description  
a_3_5.value
the value of the coordinationa_3_6: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_6 calculates the following quantities:
 Quantity   
 Description  
a_3_6.value
the value of the coordinationa_3_7: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_7 calculates the following quantities:
 Quantity   
 Description  
a_3_7.value
the value of the coordinationa_3_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_8 calculates the following quantities:
 Quantity   
 Description  
a_3_8.value
the value of the coordinationa_3_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_9 calculates the following quantities:
 Quantity   
 Description  
a_3_9.value
the value of the coordinationa_3_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_10 calculates the following quantities:
 Quantity   
 Description  
a_3_10.value
the value of the coordinationa_3_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_11 calculates the following quantities:
 Quantity   
 Description  
a_3_11.value
the value of the coordinationa_3_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_12 calculates the following quantities:
 Quantity   
 Description  
a_3_12.value
the value of the coordinationa_3_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_3_13 calculates the following quantities:
 Quantity   
 Description  
a_3_13.value
the value of the coordinationa_3_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_3_14 calculates the following quantities:
 Quantity   
 Description  
a_3_14.value
the value of the coordinationa_4_5: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_5 calculates the following quantities:
 Quantity   
 Description  
a_4_5.value
the value of the coordinationa_4_6: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_6 calculates the following quantities:
 Quantity   
 Description  
a_4_6.value
the value of the coordinationa_4_7: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_7 calculates the following quantities:
 Quantity   
 Description  
a_4_7.value
the value of the coordinationa_4_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_8 calculates the following quantities:
 Quantity   
 Description  
a_4_8.value
the value of the coordinationa_4_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_9 calculates the following quantities:
 Quantity   
 Description  
a_4_9.value
the value of the coordinationa_4_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_10 calculates the following quantities:
 Quantity   
 Description  
a_4_10.value
the value of the coordinationa_4_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_11 calculates the following quantities:
 Quantity   
 Description  
a_4_11.value
the value of the coordinationa_4_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_12 calculates the following quantities:
 Quantity   
 Description  
a_4_12.value
the value of the coordinationa_4_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_4_13 calculates the following quantities:
 Quantity   
 Description  
a_4_13.value
the value of the coordinationa_4_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_4_14 calculates the following quantities:
 Quantity   
 Description  
a_4_14.value
the value of the coordinationa_5_6: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_6 calculates the following quantities:
 Quantity   
 Description  
a_5_6.value
the value of the coordinationa_5_7: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_7 calculates the following quantities:
 Quantity   
 Description  
a_5_7.value
the value of the coordinationa_5_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_8 calculates the following quantities:
 Quantity   
 Description  
a_5_8.value
the value of the coordinationa_5_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_9 calculates the following quantities:
 Quantity   
 Description  
a_5_9.value
the value of the coordinationa_5_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_10 calculates the following quantities:
 Quantity   
 Description  
a_5_10.value
the value of the coordinationa_5_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_11 calculates the following quantities:
 Quantity   
 Description  
a_5_11.value
the value of the coordinationa_5_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_12 calculates the following quantities:
 Quantity   
 Description  
a_5_12.value
the value of the coordinationa_5_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_5_13 calculates the following quantities:
 Quantity   
 Description  
a_5_13.value
the value of the coordinationa_5_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_5_14 calculates the following quantities:
 Quantity   
 Description  
a_5_14.value
the value of the coordinationa_6_7: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_7 calculates the following quantities:
 Quantity   
 Description  
a_6_7.value
the value of the coordinationa_6_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_8 calculates the following quantities:
 Quantity   
 Description  
a_6_8.value
the value of the coordinationa_6_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_9 calculates the following quantities:
 Quantity   
 Description  
a_6_9.value
the value of the coordinationa_6_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_10 calculates the following quantities:
 Quantity   
 Description  
a_6_10.value
the value of the coordinationa_6_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_11 calculates the following quantities:
 Quantity   
 Description  
a_6_11.value
the value of the coordinationa_6_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_12 calculates the following quantities:
 Quantity   
 Description  
a_6_12.value
the value of the coordinationa_6_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_6_13 calculates the following quantities:
 Quantity   
 Description  
a_6_13.value
the value of the coordinationa_6_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_6_14 calculates the following quantities:
 Quantity   
 Description  
a_6_14.value
the value of the coordinationa_7_8: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_7_8 calculates the following quantities:
 Quantity   
 Description  
a_7_8.value
the value of the coordinationa_7_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_7_9 calculates the following quantities:
 Quantity   
 Description  
a_7_9.value
the value of the coordinationa_7_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_7_10 calculates the following quantities:
 Quantity   
 Description  
a_7_10.value
the value of the coordinationa_7_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_7_11 calculates the following quantities:
 Quantity   
 Description  
a_7_11.value
the value of the coordinationa_7_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_7_12 calculates the following quantities:
 Quantity   
 Description  
a_7_12.value
the value of the coordinationa_7_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_7_13 calculates the following quantities:
 Quantity   
 Description  
a_7_13.value
the value of the coordinationa_7_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_7_14 calculates the following quantities:
 Quantity   
 Description  
a_7_14.value
the value of the coordinationa_8_9: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_8_9 calculates the following quantities:
 Quantity   
 Description  
a_8_9.value
the value of the coordinationa_8_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_8_10 calculates the following quantities:
 Quantity   
 Description  
a_8_10.value
the value of the coordinationa_8_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_8_11 calculates the following quantities:
 Quantity   
 Description  
a_8_11.value
the value of the coordinationa_8_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_8_12 calculates the following quantities:
 Quantity   
 Description  
a_8_12.value
the value of the coordinationa_8_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_8_13 calculates the following quantities:
 Quantity   
 Description  
a_8_13.value
the value of the coordinationa_8_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_8_14 calculates the following quantities:
 Quantity   
 Description  
a_8_14.value
the value of the coordinationa_9_10: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_9_10 calculates the following quantities:
 Quantity   
 Description  
a_9_10.value
the value of the coordinationa_9_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_9_11 calculates the following quantities:
 Quantity   
 Description  
a_9_11.value
the value of the coordinationa_9_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_9_12 calculates the following quantities:
 Quantity   
 Description  
a_9_12.value
the value of the coordinationa_9_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_9_13 calculates the following quantities:
 Quantity   
 Description  
a_9_13.value
the value of the coordinationa_9_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_9_14 calculates the following quantities:
 Quantity   
 Description  
a_9_14.value
the value of the coordinationa_10_11: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_10_11 calculates the following quantities:
 Quantity   
 Description  
a_10_11.value
the value of the coordinationa_10_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_10_12 calculates the following quantities:
 Quantity   
 Description  
a_10_12.value
the value of the coordinationa_10_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_10_13 calculates the following quantities:
 Quantity   
 Description  
a_10_13.value
the value of the coordinationa_10_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_10_14 calculates the following quantities:
 Quantity   
 Description  
a_10_14.value
the value of the coordinationa_11_12: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_11_12 calculates the following quantities:
 Quantity   
 Description  
a_11_12.value
the value of the coordinationa_11_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_11_13 calculates the following quantities:
 Quantity   
 Description  
a_11_13.value
the value of the coordinationa_11_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_11_14 calculates the following quantities:
 Quantity   
 Description  
a_11_14.value
the value of the coordinationa_12_13: COORDINATIONCalculate coordination numbers. 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	
The COORDINATION action with label a_12_13 calculates the following quantities:
 Quantity   
 Description  
a_12_13.value
the value of the coordinationa_12_14: COORDINATIONCalculate coordination numbers. 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	

The COORDINATION action with label a_12_14 calculates the following quantities:
 Quantity   
 Description  
a_12_14.value
the value of the coordinationa_13_14: COORDINATIONCalculate coordination numbers. 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	


The COORDINATION action with label a_13_14 calculates the following quantities:
 Quantity   
 Description  
a_13_14.value
the value of the coordinationcv: 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   

The PYTORCH_MODEL action with label cv calculates the following quantities:
 Quantity   
 Description  
cv.node
Model outputscv2: 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  

The CUSTOM action with label cv2 calculates the following quantities:
 Quantity   
 Description  
cv2.value
an arbitrary functionuw: 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
The UPPER_WALLS action with label uw calculates the following quantities:
 Quantity   
 Description  
uw.bias
the instantaneous value of the bias potential
uw.force2
the instantaneous value of the squared force due to this bias potentiallw: 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

The LOWER_WALLS action with label lw calculates the following quantities:
 Quantity   
 Description  
lw.bias
the instantaneous value of the bias potential
lw.force2
the instantaneous value of the squared force due to this bias potentialopes: OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. 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
...

The OPES_METAD_EXPLORE action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potential
opes.rct
estimate of c(t)
opes.zed
estimate of Z_n
opes.neff
effective sample size
opes.nker
total number of compressed kernels used to represent the biasPRINTPrint 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