1 .TH g_cluster 1 "Fri 18 Jan 2013" "" "GROMACS suite, VERSION 4.5.6"
3 g_cluster - clusters structures
9 .BI "\-s" " topol.tpr "
10 .BI "\-n" " index.ndx "
11 .BI "\-dm" " rmsd.xpm "
12 .BI "\-o" " rmsd\-clust.xpm "
13 .BI "\-g" " cluster.log "
14 .BI "\-dist" " rmsd\-dist.xvg "
15 .BI "\-ev" " rmsd\-eig.xvg "
16 .BI "\-sz" " clust\-size.xvg "
17 .BI "\-tr" " clust\-trans.xpm "
18 .BI "\-ntr" " clust\-trans.xvg "
19 .BI "\-clid" " clust\-id.xvg "
20 .BI "\-cl" " clusters.pdb "
22 .BI "\-[no]version" ""
31 .BI "\-nlevels" " int "
32 .BI "\-cutoff" " real "
39 .BI "\-rmsmin" " real "
40 .BI "\-method" " enum "
41 .BI "\-minstruct" " int "
50 \&\fB g_cluster\fR can cluster structures using several different methods.
51 \&Distances between structures can be determined from a trajectory
52 \&or read from an \fB .xpm\fR matrix file with the \fB \-dm\fR option.
53 \&RMS deviation after fitting or RMS deviation of atom\-pair distances
54 \&can be used to define the distance between structures.
57 \&single linkage: add a structure to a cluster when its distance to any
58 \&element of the cluster is less than \fB cutoff\fR.
61 \&Jarvis Patrick: add a structure to a cluster when this structure
62 \&and a structure in the cluster have each other as neighbors and
63 \&they have a least \fB P\fR neighbors in common. The neighbors
64 \&of a structure are the M closest structures or all structures within
68 \&Monte Carlo: reorder the RMSD matrix using Monte Carlo.
71 \&diagonalization: diagonalize the RMSD matrix.
74 \&gromos: use algorithm as described in Daura \fI et al.\fR
75 \&(\fI Angew. Chem. Int. Ed.\fR \fB 1999\fR, \fI 38\fR, pp 236\-240).
76 \&Count number of neighbors using cut\-off, take structure with
77 \&largest number of neighbors with all its neighbors as cluster
78 \&and eliminate it from the pool of clusters. Repeat for remaining
82 \&When the clustering algorithm assigns each structure to exactly one
83 \&cluster (single linkage, Jarvis Patrick and gromos) and a trajectory
84 \&file is supplied, the structure with
85 \&the smallest average distance to the others or the average structure
86 \&or all structures for each cluster will be written to a trajectory
87 \&file. When writing all structures, separate numbered files are made
91 \&Two output files are always written:
93 \&\fB \-o\fR writes the RMSD values in the upper left half of the matrix
94 \&and a graphical depiction of the clusters in the lower right half
95 \&When \fB \-minstruct\fR = 1 the graphical depiction is black
96 \&when two structures are in the same cluster.
97 \&When \fB \-minstruct\fR 1 different colors will be used for each
100 \&\fB \-g\fR writes information on the options used and a detailed list
101 \&of all clusters and their members.
104 \&Additionally, a number of optional output files can be written:
106 \&\fB \-dist\fR writes the RMSD distribution.
108 \&\fB \-ev\fR writes the eigenvectors of the RMSD matrix
111 \&\fB \-sz\fR writes the cluster sizes.
113 \&\fB \-tr\fR writes a matrix of the number transitions between
116 \&\fB \-ntr\fR writes the total number of transitions to or from
119 \&\fB \-clid\fR writes the cluster number as a function of time.
121 \&\fB \-cl\fR writes average (with option \fB \-av\fR) or central
122 \&structure of each cluster or writes numbered files with cluster members
123 \&for a selected set of clusters (with option \fB \-wcl\fR, depends on
124 \&\fB \-nst\fR and \fB \-rmsmin\fR). The center of a cluster is the
125 \&structure with the smallest average RMSD from all other structures
129 .BI "\-f" " traj.xtc"
131 Trajectory: xtc trr trj gro g96 pdb cpt
133 .BI "\-s" " topol.tpr"
135 Structure+mass(db): tpr tpb tpa gro g96 pdb
137 .BI "\-n" " index.ndx"
141 .BI "\-dm" " rmsd.xpm"
143 X PixMap compatible matrix file
145 .BI "\-o" " rmsd\-clust.xpm"
147 X PixMap compatible matrix file
149 .BI "\-g" " cluster.log"
153 .BI "\-dist" " rmsd\-dist.xvg"
157 .BI "\-ev" " rmsd\-eig.xvg"
161 .BI "\-sz" " clust\-size.xvg"
165 .BI "\-tr" " clust\-trans.xpm"
167 X PixMap compatible matrix file
169 .BI "\-ntr" " clust\-trans.xvg"
173 .BI "\-clid" " clust\-id.xvg"
177 .BI "\-cl" " clusters.pdb"
179 Trajectory: xtc trr trj gro g96 pdb cpt
183 Print help info and quit
185 .BI "\-[no]version" "no "
186 Print version info and quit
188 .BI "\-nice" " int" " 19"
191 .BI "\-b" " time" " 0 "
192 First frame (ps) to read from trajectory
194 .BI "\-e" " time" " 0 "
195 Last frame (ps) to read from trajectory
197 .BI "\-dt" " time" " 0 "
198 Only use frame when t MOD dt = first time (ps)
200 .BI "\-tu" " enum" " ps"
201 Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
204 View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
206 .BI "\-xvg" " enum" " xmgrace"
207 xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
209 .BI "\-[no]dista" "no "
210 Use RMSD of distances instead of RMS deviation
212 .BI "\-nlevels" " int" " 40"
213 Discretize RMSD matrix in this number of levels
215 .BI "\-cutoff" " real" " 0.1 "
216 RMSD cut\-off (nm) for two structures to be neighbor
218 .BI "\-[no]fit" "yes "
219 Use least squares fitting before RMSD calculation
221 .BI "\-max" " real" " \-1 "
222 Maximum level in RMSD matrix
224 .BI "\-skip" " int" " 1"
225 Only analyze every nr\-th frame
228 Write average iso middle structure for each cluster
230 .BI "\-wcl" " int" " 0"
231 Write the structures for this number of clusters to numbered files
233 .BI "\-nst" " int" " 1"
234 Only write all structures if more than this number of structures per cluster
236 .BI "\-rmsmin" " real" " 0 "
237 minimum rms difference with rest of cluster for writing structures
239 .BI "\-method" " enum" " linkage"
240 Method for cluster determination: \fB linkage\fR, \fB jarvis\-patrick\fR, \fB monte\-carlo\fR, \fB diagonalization\fR or \fB gromos\fR
242 .BI "\-minstruct" " int" " 1"
243 Minimum number of structures in cluster for coloring in the \fB .xpm\fR file
245 .BI "\-[no]binary" "no "
246 Treat the RMSD matrix as consisting of 0 and 1, where the cut\-off is given by \fB \-cutoff\fR
248 .BI "\-M" " int" " 10"
249 Number of nearest neighbors considered for Jarvis\-Patrick algorithm, 0 is use cutoff
251 .BI "\-P" " int" " 3"
252 Number of identical nearest neighbors required to form a cluster
254 .BI "\-seed" " int" " 1993"
255 Random number seed for Monte Carlo clustering algorithm
257 .BI "\-niter" " int" " 10000"
258 Number of iterations for MC
260 .BI "\-kT" " real" " 0.001 "
261 Boltzmann weighting factor for Monte Carlo optimization (zero turns off uphill steps)
263 .BI "\-[no]pbc" "yes "
269 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.