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do_dsspMain Table of Contents |
VERSION 4.5
Thu 26 Aug 2010
| VERSION 4.5 |
do_dssp reads a trajectory file and computes the secondary structure for each time frame calling the dssp program. If you do not have the dssp program, get it. do_dssp assumes that the dssp executable is /usr/local/bin/dssp. If this is not the case, then you should set an environment variable DSSP pointing to the dssp executable, e.g.:
setenv DSSP /opt/dssp/bin/dssp
The structure assignment for each residue and time is written to an .xpm matrix file. This file can be visualized with for instance xv and can be converted to postscript with xpm2ps. Individual chains are separated by light grey lines in the xpm and postscript files. The number of residues with each secondary structure type and the total secondary structure (-sss) count as a function of time are also written to file (-sc).
Solvent accessible surface (SAS) per residue can be calculated, both in absolute values (A^2) and in fractions of the maximal accessible surface of a residue. The maximal accessible surface is defined as the accessible surface of a residue in a chain of glycines. Note that the program g_sas can also compute SAS and that is more efficient.
Finally, this program can dump the secondary structure in a special file ssdump.dat for usage in the program g_chi. Together these two programs can be used to analyze dihedral properties as a function of secondary structure type.
| option | filename | type | description |
|---|---|---|---|
| -f | traj.xtc | Input | Trajectory: xtc trr trj gro g96 pdb cpt |
| -s | topol.tpr | Input | Structure+mass(db): tpr tpb tpa gro g96 pdb |
| -n | index.ndx | Input, Opt. | Index file |
| -ssdump | ssdump.dat | Output, Opt. | Generic data file |
| -map | ss.map | Input, Lib. | File that maps matrix data to colors |
| -o | ss.xpm | Output | X PixMap compatible matrix file |
| -sc | scount.xvg | Output | xvgr/xmgr file |
| -a | area.xpm | Output, Opt. | X PixMap compatible matrix file |
| -ta | totarea.xvg | Output, Opt. | xvgr/xmgr file |
| -aa | averarea.xvg | Output, Opt. | xvgr/xmgr file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | gmx_bool | no | Print help info and quit |
| -[no]version | gmx_bool | no | Print version info and quit |
| -nice | int | 19 | Set the nicelevel |
| -b | time | 0 | First frame (ps) to read from trajectory |
| -e | time | 0 | Last frame (ps) to read from trajectory |
| -dt | time | 0 | Only use frame when t MOD dt = first time (ps) |
| -tu | enum | ps | Time unit: fs, ps, ns, us, ms or s |
| -[no]w | gmx_bool | no | View output xvg, xpm, eps and pdb files |
| -xvg | enum | xmgrace | xvg plot formatting: xmgrace, xmgr or none |
| -sss | string | HEBT | Secondary structures for structure count |