PLUMED-NEST

Project ID: plumID:21.015
Source: MetaD/CBM5/post_processing/coordination-groups.dat
Originally used with PLUMED version: 2.5
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

RESTART
Activate restart. More details
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
 
ENTITY0
the atoms that make up a molecule that you wish to align
=721-887

C1: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=721-722 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C1 calculates a scalar quantityC2: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=723-724 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C2 calculates a scalar quantityC3: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=725-726 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C3 calculates a scalar quantityC4: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=727-728 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C4 calculates a scalar quantityC5: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=729-729 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C5 calculates a scalar quantityC6: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=730-731 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C6 calculates a scalar quantityC7: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=732-733 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C7 calculates a scalar quantityC8: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=734-735 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C8 calculates a scalar quantityC9: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=736-737 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C9 calculates a scalar quantityC10: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=738-743 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C10 calculates a scalar quantityC11: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=744-745 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C11 calculates a scalar quantityC12: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=746-746 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C12 calculates a scalar quantityC13: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=747-748 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C13 calculates a scalar quantityC14: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=749-750 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C14 calculates a scalar quantityC15: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=751-752 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C15 calculates a scalar quantityC16: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=753-757 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C16 calculates a scalar quantityC17: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=758-759 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C17 calculates a scalar quantityC18: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=760-761 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C18 calculates a scalar quantityC19: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=762-763 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C19 calculates a scalar quantityC20: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=764-765 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C20 calculates a scalar quantityC21: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=766-767 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C21 calculates a scalar quantityC22: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=768-769 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C22 calculates a scalar quantityC23: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=770-772 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C23 calculates a scalar quantityC24: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=773-776 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C24 calculates a scalar quantityC25: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=777-778 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C25 calculates a scalar quantityC26: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=779-780 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C26 calculates a scalar quantityC27: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=781-783 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C27 calculates a scalar quantityC28: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=784-786 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C28 calculates a scalar quantityC29: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=787-791 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C29 calculates a scalar quantityC30: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=792-793 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C30 calculates a scalar quantityC31: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=794-794 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C31 calculates a scalar quantityC32: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=795-796 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C32 calculates a scalar quantityC33: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=797-801 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C33 calculates a scalar quantityC34: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=802-807 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C34 calculates a scalar quantityC35: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=808-809 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C35 calculates a scalar quantityC36: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=810-811 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C36 calculates a scalar quantityC37: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=812-813 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C37 calculates a scalar quantityC38: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=814-815 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C38 calculates a scalar quantityC39: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=816-817 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C39 calculates a scalar quantityC40: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=818-819 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C40 calculates a scalar quantityC41: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=820-821 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C41 calculates a scalar quantityC42: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=822-823 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C42 calculates a scalar quantityC43: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=824-825 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C43 calculates a scalar quantityC44: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=826-827 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C44 calculates a scalar quantityC45: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=828-828 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C45 calculates a scalar quantityC46: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=829-830 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C46 calculates a scalar quantityC47: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=831-835 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C47 calculates a scalar quantityC48: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=836-836 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C48 calculates a scalar quantityC49: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=837-838 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C49 calculates a scalar quantityC50: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=839-844 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C50 calculates a scalar quantityC51: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=845-846 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C51 calculates a scalar quantityC52: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=847-848 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C52 calculates a scalar quantityC53: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=849-850 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C53 calculates a scalar quantityC54: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=851-851 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C54 calculates a scalar quantityC55: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=852-853 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C55 calculates a scalar quantityC56: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=854-855 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C56 calculates a scalar quantityC57: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=856-857 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C57 calculates a scalar quantityC58: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=858-859 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C58 calculates a scalar quantityC59: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=860-861 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C59 calculates a scalar quantityC60: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=862-862 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C60 calculates a scalar quantityC61: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=863-863 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C61 calculates a scalar quantityC62: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=864-867 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C62 calculates a scalar quantityC63: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=868-871 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C63 calculates a scalar quantityC64: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=872-875 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C64 calculates a scalar quantityC65: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=876-879 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C65 calculates a scalar quantityC66: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=880-883 
R_0
The r_0 parameter of the switching function
=0.3
The COORDINATION action with label C66 calculates a scalar quantityC67: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1-720 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=884-887 
R_0
The r_0 parameter of the switching function
=0.3

The COORDINATION action with label C67 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COORDINATION 
RESTART
allows per-action setting of restart (YES/NO/AUTO)
=NO