PLUMED-NEST

Project ID: plumID:23.007
Source: plumed-nest/nspe2/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

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
=40,49

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
The COORDINATION action with label c1 calculates a scalar quantity