PLUMED-NEST

Project ID: plumID:23.017
Source: QM-MM_MD/8atomsCV/plumed.dat
Originally used with PLUMED version: 2.9
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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3026 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_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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3027 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_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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3605 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_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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 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_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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 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_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=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 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_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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3027 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_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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3605 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_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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 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_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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 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_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=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 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_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=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3605 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_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=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 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_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=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 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=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 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=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 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_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=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 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_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=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 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_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=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 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=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 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=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 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_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=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 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_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=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching 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=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching 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=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.4 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=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching 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_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=7689 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 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_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=7689 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.8 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=7689 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 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_6_8 calculates the following quantities:
 Quantity   
 Description  
a_6_8.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=7699 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 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_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=7699 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 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_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=7700 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 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 coordinationcv: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=08_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_2_1,a_2_2,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,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_4_1,a_4_2,a_4_3,a_4_4,a_4_5,a_4_6,a_4_7,a_4_8,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_6_1,a_6_2,a_6_3,a_6_4,a_6_5,a_6_6,a_6_7,a_6_8,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_8_1,a_8_2,a_8_3,a_8_4,a_8_5,a_8_6,a_8_7,a_8_8

The PYTORCH_MODEL action with label cv calculates the following quantities:
 Quantity   
 Description  
cv.node
Model outputsopes: 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=100
  BARRIERthe free energy barrier to be overcome=50
  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.* FILEthe name of the file on which to output these quantities=colvar STRIDE the frequency with which the quantities of interest should be output=1