CLUSTER_WITHSURFACE

	This is part of the adjmat module
	It is only available if you configure PLUMED with ./configure –enable-modules=adjmat . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Take a connected component that was found using a clustering algorithm and create a new cluster that contains those atoms that are in the cluster together with those atoms that are within a certain cutoff of the cluster.

As discussed in the section of the manual on Exploiting contact matrices a useful tool for developing complex collective variables is the notion of the so called adjacency matrix. An adjacency matrix is an \(N \times N\) matrix in which the \(i\)th, \(j\)th element tells you whether or not the \(i\)th and \(j\)th atoms/molecules from a set of \(N\) atoms/molecules are adjacent or not. When analyzing these matrix we can treat them as a graph and find connected components using some clustering algorithm. This action is used in tandem with this form of analysis and takes one of the connected components that was found during this analysis and creates a new cluster that includes all the atoms within the connected component that was found together that were within a certain cutoff distance of the atoms in the connected component. This form of analysis has been used successfully in the forward flux sampling simulations described in this paper [103]

Examples

The following input uses PLUMED to calculate a adjacency matrix that connects a pair of atoms if they both have a coordination number that is less than 13.5 and if they are within 0.38 nm of each other. Depth first search clustering is used to find the connected components in this matrix. The number of atoms with indices that are between 1 and 1996 and that are either in the second largest cluster or that are within within 0.3 nm of one of the atoms within the the second largest cluster are then counted and this number of atoms is output to a file called size. In addition the indices of the atoms that were counted are output to a file called dfs2.dat.

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

c1: COORDINATIONNUMBER 
SPECIES
this keyword is used for colvars such as coordination number. 
=1-1996 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching
function defined above. 
={CUBIC D_0=0.34 D_MAX=0.38}  The COORDINATIONNUMBER action with label c1
cf: MFILTER_LESS 
DATA
compulsory keyword 
The multicolvar that calculates the set of base quantities that we are interested
in 
=c1 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching
function defined above. 
={CUBIC D_0=13 D_MAX=13.5}  The MFILTER_LESS action with label cf
mat: CONTACT_MATRIX 
ATOMS
The list of atoms for which you would like to calculate the contact matrix. 
=cf 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching
function defined above. 
={CUBIC D_0=0.34 D_MAX=0.38}  The CONTACT_MATRIX action with label mat
dfs: DFSCLUSTERING 
MATRIX
compulsory keyword 
the action that calculates the adjacency matrix vessel we would like to analyze 
=mat The DFSCLUSTERING action with label dfs
clust2a: CLUSTER_WITHSURFACE 
CLUSTERS
compulsory keyword 
the label of the action that does the clustering 
=dfs 
RCUT_SURF
compulsory keyword 
you also have the option to find the atoms on the surface of the cluster. 
=0.3 The CLUSTER_WITHSURFACE action with label clust2a
size2a: CLUSTER_NATOMS 
CLUSTERS
compulsory keyword 
the label of the action that does the clustering 
=clust2a 
CLUSTER
compulsory keyword ( default=1 )
which cluster would you like to look at 1 is the largest cluster, 2 is the second
largest, 3 is the the third largest and so on. 
=2 The CLUSTER_NATOMS action with label size2a calculates a single scalar value
PRINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=size2a 
FILE
the name of the file on which to output these quantities 
=size 
FMT
the format that should be used to output real numbers 
=%8.4f The PRINT action with label 
OUTPUT_CLUSTER 
CLUSTERS
compulsory keyword 
the action that performed the clustering 
=clust2a 
CLUSTER
compulsory keyword ( default=1 )
which cluster would you like to look at 1 is the largest cluster, 2 is the second
largest, 3 is the the third largest and so on 
=2 
FILE
compulsory keyword 
the name of the file on which to output the details of the cluster 
=dfs2.dat The OUTPUT_CLUSTER action with label 

Glossary of keywords and components

Compulsory keywords

CLUSTERS	the label of the action that does the clustering
RCUT_SURF	you also have the option to find the atoms on the surface of the cluster. An atom must be within this distance of one of the atoms of the cluster in order to be considered a surface atom

Options

NUMERICAL_DERIVATIVES	( default=off ) calculate the derivatives for these quantities numerically
NOPBC	( default=off ) ignore the periodic boundary conditions when calculating distances
SERIAL	( default=off ) do the calculation in serial. Do not use MPI
LOWMEM	( default=off ) lower the memory requirements
TIMINGS	( default=off ) output information on the timings of the various parts of the calculation