1 .TH do_dssp 1 "Thu 26 Aug 2010" "" "GROMACS suite, VERSION 4.5"
3 do_dssp - assigns secondary structure and calculates solvent accessible surface area
9 .BI "\-s" " topol.tpr "
10 .BI "\-n" " index.ndx "
11 .BI "\-ssdump" " ssdump.dat "
12 .BI "\-map" " ss.map "
14 .BI "\-sc" " scount.xvg "
15 .BI "\-a" " area.xpm "
16 .BI "\-ta" " totarea.xvg "
17 .BI "\-aa" " averarea.xvg "
19 .BI "\-[no]version" ""
27 .BI "\-sss" " string "
30 \&reads a trajectory file and computes the secondary structure for
32 \&calling the dssp program. If you do not have the dssp program,
33 \&get it. do_dssp assumes that the dssp executable is
34 \&/usr/local/bin/dssp. If this is not the case, then you should
35 \&set an environment variable \fB DSSP\fR pointing to the dssp
39 \&\fB setenv DSSP /opt/dssp/bin/dssp\fR
42 \&The structure assignment for each residue and time is written to an
43 \&\fB .xpm\fR matrix file. This file can be visualized with for instance
44 \&\fB xv\fR and can be converted to postscript with \fB xpm2ps\fR.
45 \&Individual chains are separated by light grey lines in the xpm and
47 \&The number of residues with each secondary structure type and the
48 \&total secondary structure (\fB \-sss\fR) count as a function of
49 \&time are also written to file (\fB \-sc\fR).
52 \&Solvent accessible surface (SAS) per residue can be calculated, both in
53 \&absolute values (A2) and in fractions of the maximal accessible
54 \&surface of a residue. The maximal accessible surface is defined as
55 \&the accessible surface of a residue in a chain of glycines.
56 \&\fB Note\fR that the program \fB g_sas\fR can also compute SAS
57 \&and that is more efficient.
60 \&Finally, this program can dump the secondary structure in a special file
61 \&\fB ssdump.dat\fR for usage in the program \fB g_chi\fR. Together
62 \&these two programs can be used to analyze dihedral properties as a
63 \&function of secondary structure type.
67 Trajectory: xtc trr trj gro g96 pdb cpt
69 .BI "\-s" " topol.tpr"
71 Structure+mass(db): tpr tpb tpa gro g96 pdb
73 .BI "\-n" " index.ndx"
77 .BI "\-ssdump" " ssdump.dat"
83 File that maps matrix data to colors
87 X PixMap compatible matrix file
89 .BI "\-sc" " scount.xvg"
95 X PixMap compatible matrix file
97 .BI "\-ta" " totarea.xvg"
101 .BI "\-aa" " averarea.xvg"
107 Print help info and quit
109 .BI "\-[no]version" "no "
110 Print version info and quit
112 .BI "\-nice" " int" " 19"
115 .BI "\-b" " time" " 0 "
116 First frame (ps) to read from trajectory
118 .BI "\-e" " time" " 0 "
119 Last frame (ps) to read from trajectory
121 .BI "\-dt" " time" " 0 "
122 Only use frame when t MOD dt = first time (ps)
124 .BI "\-tu" " enum" " ps"
125 Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
128 View output xvg, xpm, eps and pdb files
130 .BI "\-xvg" " enum" " xmgrace"
131 xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
133 .BI "\-sss" " string" " HEBT"
134 Secondary structures for structure count
139 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.