Project ID: plumID:23.007
Source: plumed-nest/nrpe3/cn.dat
Originally used with PLUMED version: 2.4.2
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
tested onv2.9
tested onmaster
r1: 
COM
Calculate the center of mass for a group of atoms. More details
ATOMS
the list of atoms which are involved the virtual atom's definition
=13,22 #res 1 and 10 agg in trial 1 r2:
COM
Calculate the center of mass for a group of atoms. More details
ATOMS
the list of atoms which are involved the virtual atom's definition
=41,50 r3:
COM
Calculate the center of mass for a group of atoms. More details
ATOMS
the list of atoms which are involved the virtual atom's definition
=63,72
c:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=r1,r1,r2
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=r2,r3,r3
R_0
The r_0 parameter of the switching function
=0.5
NN
The n parameter of the switching function
=8
MM
The m parameter of the switching function; 0 implies 2*NN
=12
NLIST
Use a neighbor list to speed up the calculation
NL_CUTOFF
The cutoff for the neighbor list
=0.75
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=10
PAIR
Pair only 1st element of the 1st group with 1st element in the second, etc

c1:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=r1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=r2
R_0
The r_0 parameter of the switching function
=0.5
NN
The n parameter of the switching function
=8
MM
The m parameter of the switching function; 0 implies 2*NN
=12
NLIST
Use a neighbor list to speed up the calculation
NL_CUTOFF
The cutoff for the neighbor list
=0.75
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=10 c2:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=r1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=r3
R_0
The r_0 parameter of the switching function
=0.5
NN
The n parameter of the switching function
=8
MM
The m parameter of the switching function; 0 implies 2*NN
=12
NLIST
Use a neighbor list to speed up the calculation
NL_CUTOFF
The cutoff for the neighbor list
=0.75
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=10 c3:
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=r2
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=r3
R_0
The r_0 parameter of the switching function
=0.5
NN
The n parameter of the switching function
=8
MM
The m parameter of the switching function; 0 implies 2*NN
=12
NLIST
Use a neighbor list to speed up the calculation
NL_CUTOFF
The cutoff for the neighbor list
=0.75
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=10