1 .TH do_dssp 1 "Thu 16 Oct 2008"
3 do_dssp - assigns secondary structure and calculates solvent accessible surface area
10 .BI "-n" " index.ndx "
11 .BI "-ssdump" " ssdump.dat "
14 .BI "-sc" " scount.xvg "
16 .BI "-ta" " totarea.xvg "
17 .BI "-aa" " averarea.xvg "
29 reads a trajectory file and computes the secondary structure for
31 calling the dssp program. If you do not have the dssp program,
32 get it. do_dssp assumes that the dssp executable is
33 /usr/local/bin/dssp. If this is not the case, then you should
34 set an environment variable
41 .B setenv DSSP /opt/dssp/bin/dssp
45 The structure assignment for each residue and time is written to an
48 matrix file. This file can be visualized with for instance
51 and can be converted to postscript with
54 The number of residues with each secondary structure type and the
55 total secondary structure (
57 ) count as a function of
58 time are also written to file (
63 Solvent accessible surface (SAS) per residue can be calculated, both in
64 absolute values (A2) and in fractions of the maximal accessible
65 surface of a residue. The maximal accessible surface is defined as
66 the accessible surface of a residue in a chain of glycines.
72 and that is more efficient.
75 Finally, this program can dump the secondary structure in a special file
78 for usage in the program
81 these two programs can be used to analyze dihedral properties as a
82 function of secondary structure type.
86 Trajectory: xtc trr trj gro g96 pdb cpt
90 Structure+mass(db): tpr tpb tpa gro g96 pdb
96 .BI "-ssdump" " ssdump.dat"
102 File that maps matrix data to colors
106 X PixMap compatible matrix file
108 .BI "-sc" " scount.xvg"
114 X PixMap compatible matrix file
116 .BI "-ta" " totarea.xvg"
120 .BI "-aa" " averarea.xvg"
126 Print help info and quit
128 .BI "-nice" " int" " 19"
131 .BI "-b" " time" " 0 "
132 First frame (ps) to read from trajectory
134 .BI "-e" " time" " 0 "
135 Last frame (ps) to read from trajectory
137 .BI "-dt" " time" " 0 "
138 Only use frame when t MOD dt = first time (ps)
140 .BI "-tu" " enum" " ps"
156 View output xvg, xpm, eps and pdb files
158 .BI "-[no]xvgr" "yes "
159 Add specific codes (legends etc.) in the output xvg files for the xmgrace program
161 .BI "-sss" " string" " HEBT"
162 Secondary structures for structure count