PLUMED-NEST-TEST-SITE

Project ID: plumID:22.004
Source: input_files/Aldol_reaction/1_Discovery/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A
The UNITS action with label  calculates somethinga_1_1: 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)=1 R_0The r_0 parameter of the switching function=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_1_1 calculates the following quantities:
 Quantity   
 Description  
a_1_1.value
the value of the coordinationa_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=10	
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=10	
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=10	
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=10	
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=10	
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=10	
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	

The COORDINATION action with label a_1_11 calculates the following quantities:
 Quantity   
 Description  
a_1_11.value
the value of the coordinationa_2_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_2 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_2_1 calculates the following quantities:
 Quantity   
 Description  
a_2_1.value
an arbitrary functiona_2_2: 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)=2 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_2_2 calculates the following quantities:
 Quantity   
 Description  
a_2_2.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=10	
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=10	
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=10	
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=10	
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=10	
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=10	
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=10	
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=10	
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=10	

The COORDINATION action with label a_2_11 calculates the following quantities:
 Quantity   
 Description  
a_2_11.value
the value of the coordinationa_3_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_3 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_3_1 calculates the following quantities:
 Quantity   
 Description  
a_3_1.value
an arbitrary functiona_3_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_3 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_3_2 calculates the following quantities:
 Quantity   
 Description  
a_3_2.value
an arbitrary functiona_3_3: 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)=3 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_3_3 calculates the following quantities:
 Quantity   
 Description  
a_3_3.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=10	
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=10	
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=10	
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=10	
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=10	
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=10	
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=10	
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=10	

The COORDINATION action with label a_3_11 calculates the following quantities:
 Quantity   
 Description  
a_3_11.value
the value of the coordinationa_4_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_4_1 calculates the following quantities:
 Quantity   
 Description  
a_4_1.value
an arbitrary functiona_4_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_4_2 calculates the following quantities:
 Quantity   
 Description  
a_4_2.value
an arbitrary functiona_4_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_4_3 calculates the following quantities:
 Quantity   
 Description  
a_4_3.value
an arbitrary functiona_4_4: 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)=4 R_0The r_0 parameter of the switching function=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_4_4 calculates the following quantities:
 Quantity   
 Description  
a_4_4.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=10	
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=10	
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=10	
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	

The COORDINATION action with label a_4_11 calculates the following quantities:
 Quantity   
 Description  
a_4_11.value
the value of the coordinationa_5_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_5_1 calculates the following quantities:
 Quantity   
 Description  
a_5_1.value
an arbitrary functiona_5_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_5_2 calculates the following quantities:
 Quantity   
 Description  
a_5_2.value
an arbitrary functiona_5_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_5_3 calculates the following quantities:
 Quantity   
 Description  
a_5_3.value
an arbitrary functiona_5_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_5_4 calculates the following quantities:
 Quantity   
 Description  
a_5_4.value
an arbitrary functiona_5_5: 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)=5 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_5_5 calculates the following quantities:
 Quantity   
 Description  
a_5_5.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=10	
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=10	
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=10	
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=10	
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=10	
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=10	

The COORDINATION action with label a_5_11 calculates the following quantities:
 Quantity   
 Description  
a_5_11.value
the value of the coordinationa_6_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_6_1 calculates the following quantities:
 Quantity   
 Description  
a_6_1.value
an arbitrary functiona_6_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_6_2 calculates the following quantities:
 Quantity   
 Description  
a_6_2.value
an arbitrary functiona_6_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_6_3 calculates the following quantities:
 Quantity   
 Description  
a_6_3.value
an arbitrary functiona_6_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_6_4 calculates the following quantities:
 Quantity   
 Description  
a_6_4.value
an arbitrary functiona_6_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_6_5 calculates the following quantities:
 Quantity   
 Description  
a_6_5.value
an arbitrary functiona_6_6: 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)=6 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_6_6 calculates the following quantities:
 Quantity   
 Description  
a_6_6.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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=10	
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	

The COORDINATION action with label a_6_11 calculates the following quantities:
 Quantity   
 Description  
a_6_11.value
the value of the coordinationa_7_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_7_1 calculates the following quantities:
 Quantity   
 Description  
a_7_1.value
an arbitrary functiona_7_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_7_2 calculates the following quantities:
 Quantity   
 Description  
a_7_2.value
an arbitrary functiona_7_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_7_3 calculates the following quantities:
 Quantity   
 Description  
a_7_3.value
an arbitrary functiona_7_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_7_4 calculates the following quantities:
 Quantity   
 Description  
a_7_4.value
an arbitrary functiona_7_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_7_5 calculates the following quantities:
 Quantity   
 Description  
a_7_5.value
an arbitrary functiona_7_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_7_6 calculates the following quantities:
 Quantity   
 Description  
a_7_6.value
an arbitrary functiona_7_7: 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)=7 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_7_7 calculates the following quantities:
 Quantity   
 Description  
a_7_7.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=10	
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=10	
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=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
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=10	

The COORDINATION action with label a_7_11 calculates the following quantities:
 Quantity   
 Description  
a_7_11.value
the value of the coordinationa_8_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_1 calculates the following quantities:
 Quantity   
 Description  
a_8_1.value
an arbitrary functiona_8_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_2 calculates the following quantities:
 Quantity   
 Description  
a_8_2.value
an arbitrary functiona_8_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_3 calculates the following quantities:
 Quantity   
 Description  
a_8_3.value
an arbitrary functiona_8_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_4 calculates the following quantities:
 Quantity   
 Description  
a_8_4.value
an arbitrary functiona_8_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_5 calculates the following quantities:
 Quantity   
 Description  
a_8_5.value
an arbitrary functiona_8_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_6 calculates the following quantities:
 Quantity   
 Description  
a_8_6.value
an arbitrary functiona_8_7: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_8_7 calculates the following quantities:
 Quantity   
 Description  
a_8_7.value
an arbitrary functiona_8_8: 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)=8 R_0The r_0 parameter of the switching function=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_8_8 calculates the following quantities:
 Quantity   
 Description  
a_8_8.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=10	
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=10	
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=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	

The COORDINATION action with label a_8_11 calculates the following quantities:
 Quantity   
 Description  
a_8_11.value
the value of the coordinationa_9_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_1 calculates the following quantities:
 Quantity   
 Description  
a_9_1.value
an arbitrary functiona_9_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_2 calculates the following quantities:
 Quantity   
 Description  
a_9_2.value
an arbitrary functiona_9_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_3 calculates the following quantities:
 Quantity   
 Description  
a_9_3.value
an arbitrary functiona_9_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_4 calculates the following quantities:
 Quantity   
 Description  
a_9_4.value
an arbitrary functiona_9_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_5 calculates the following quantities:
 Quantity   
 Description  
a_9_5.value
an arbitrary functiona_9_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_6 calculates the following quantities:
 Quantity   
 Description  
a_9_6.value
an arbitrary functiona_9_7: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_7 calculates the following quantities:
 Quantity   
 Description  
a_9_7.value
an arbitrary functiona_9_8: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_8_9 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_9_8 calculates the following quantities:
 Quantity   
 Description  
a_9_8.value
an arbitrary functiona_9_9: 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)=9 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_9_9 calculates the following quantities:
 Quantity   
 Description  
a_9_9.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=10	
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=10	

The COORDINATION action with label a_9_11 calculates the following quantities:
 Quantity   
 Description  
a_9_11.value
the value of the coordinationa_10_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_1 calculates the following quantities:
 Quantity   
 Description  
a_10_1.value
an arbitrary functiona_10_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_2 calculates the following quantities:
 Quantity   
 Description  
a_10_2.value
an arbitrary functiona_10_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_3 calculates the following quantities:
 Quantity   
 Description  
a_10_3.value
an arbitrary functiona_10_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_4 calculates the following quantities:
 Quantity   
 Description  
a_10_4.value
an arbitrary functiona_10_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_5 calculates the following quantities:
 Quantity   
 Description  
a_10_5.value
an arbitrary functiona_10_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_6 calculates the following quantities:
 Quantity   
 Description  
a_10_6.value
an arbitrary functiona_10_7: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_7 calculates the following quantities:
 Quantity   
 Description  
a_10_7.value
an arbitrary functiona_10_8: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_8_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_8 calculates the following quantities:
 Quantity   
 Description  
a_10_8.value
an arbitrary functiona_10_9: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_9_10 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_10_9 calculates the following quantities:
 Quantity   
 Description  
a_10_9.value
an arbitrary functiona_10_10: 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)=10 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
The COORDINATION action with label a_10_10 calculates the following quantities:
 Quantity   
 Description  
a_10_10.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=10	

The COORDINATION action with label a_10_11 calculates the following quantities:
 Quantity   
 Description  
a_10_11.value
the value of the coordinationa_11_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_1 calculates the following quantities:
 Quantity   
 Description  
a_11_1.value
an arbitrary functiona_11_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_2 calculates the following quantities:
 Quantity   
 Description  
a_11_2.value
an arbitrary functiona_11_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_3 calculates the following quantities:
 Quantity   
 Description  
a_11_3.value
an arbitrary functiona_11_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_4 calculates the following quantities:
 Quantity   
 Description  
a_11_4.value
an arbitrary functiona_11_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_5 calculates the following quantities:
 Quantity   
 Description  
a_11_5.value
an arbitrary functiona_11_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_6 calculates the following quantities:
 Quantity   
 Description  
a_11_6.value
an arbitrary functiona_11_7: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_7 calculates the following quantities:
 Quantity   
 Description  
a_11_7.value
an arbitrary functiona_11_8: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_8_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_8 calculates the following quantities:
 Quantity   
 Description  
a_11_8.value
an arbitrary functiona_11_9: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_9_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_9 calculates the following quantities:
 Quantity   
 Description  
a_11_9.value
an arbitrary functiona_11_10: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_10_11 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO	
The CUSTOM action with label a_11_10 calculates the following quantities:
 Quantity   
 Description  
a_11_10.value
an arbitrary functiona_11_11: 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)=11 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	

The COORDINATION action with label a_11_11 calculates the following quantities:
 Quantity   
 Description  
a_11_11.value
the value of the coordinationcv: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=11_cv.pt ARGthe labels of the values from which the function is calculated=a_1_1,a_1_2,a_1_3,a_1_4,a_1_5,a_1_6,a_1_7,a_1_8,a_1_9,a_1_10,a_1_11,a_2_1,a_2_2,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,a_2_9,a_2_10,a_2_11,a_3_1,a_3_2,a_3_3,a_3_4,a_3_5,a_3_6,a_3_7,a_3_8,a_3_9,a_3_10,a_3_11,a_4_1,a_4_2,a_4_3,a_4_4,a_4_5,a_4_6,a_4_7,a_4_8,a_4_9,a_4_10,a_4_11,a_5_1,a_5_2,a_5_3,a_5_4,a_5_5,a_5_6,a_5_7,a_5_8,a_5_9,a_5_10,a_5_11,a_6_1,a_6_2,a_6_3,a_6_4,a_6_5,a_6_6,a_6_7,a_6_8,a_6_9,a_6_10,a_6_11,a_7_1,a_7_2,a_7_3,a_7_4,a_7_5,a_7_6,a_7_7,a_7_8,a_7_9,a_7_10,a_7_11,a_8_1,a_8_2,a_8_3,a_8_4,a_8_5,a_8_6,a_8_7,a_8_8,a_8_9,a_8_10,a_8_11,a_9_1,a_9_2,a_9_3,a_9_4,a_9_5,a_9_6,a_9_7,a_9_8,a_9_9,a_9_10,a_9_11,a_10_1,a_10_2,a_10_3,a_10_4,a_10_5,a_10_6,a_10_7,a_10_8,a_10_9,a_10_10,a_10_11,a_11_1,a_11_2,a_11_3,a_11_4,a_11_5,a_11_6,a_11_7,a_11_8,a_11_9,a_11_10,a_11_11


#DEFINE WALLS WALLS
The PYTORCH_MODEL action with label cv calculates the following quantities:
 Quantity   
 Description  
cv.node
Model outputscom1: COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-7
The COM action with label com1 calculates somethingcom2: COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=8-11

The COM action with label com2 calculates somethingdc1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=com1,com2 NOPBC ignore the periodic boundary conditions when calculating distances

The DISTANCE action with label dc1 calculates the following quantities:
 Quantity   
 Description  
dc1.value
the DISTANCE between this pair of atomsUPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=dc1  ATthe positions of the wall=+5.0 KAPPAthe force constant for the wall=150.0 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=uwall_1

The UPPER_WALLS action with label uwall_1 calculates the following quantities:
 Quantity   
 Description  
uwall_1.bias
the instantaneous value of the bias potential
uwall_1.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=cv.*
  PACEthe frequency for kernel deposition=500
  BARRIERthe free energy barrier to be overcome=200
  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=cv.*,opes.*,*.bias FILEthe name of the file on which to output these quantities=colvar STRIDE the frequency with which the quantities of interest should be output=20