man g_mdmat (Commandes) - g_mdmat VERSION 3.3_beta_20050823

NAME

g_mdmat VERSION 3.3_beta_20050823

SYNOPSIS

g_mdmat -f traj.xtc -s topol.tpr -n index.ndx -mean dm.xpm -frames dmf.xpm -no num.xvg -[no]h -nice int -b time -e time -dt time -[no]xvgr -t real -nlevels int

DESCRIPTION

g_mdmat makes distance matrices consisting of the smallest distance between residue pairs. With -frames these distance matrices can be stored as a function of time, to be able to see differences in tertiary structure as a funcion of time. If you choose your options unwise, this may generate a large output file. Default only an averaged matrix over the whole trajectory is output. Also a count of the number of different atomic contacts between residues over the whole trajectory can be made. The output can be processed with xpm2ps to make a PostScript (tm) plot.

FILES

-f traj.xtc Input Generic trajectory: xtc trr trj gro g96 pdb

-s topol.tpr Input Structure+mass(db): tpr tpb tpa gro g96 pdb xml

-n index.ndx Input, Opt. Index file

-mean dm.xpm Output X PixMap compatible matrix file

-frames dmf.xpm Output, Opt. X PixMap compatible matrix file

-no num.xvg Output, Opt. xvgr/xmgr file

OTHER OPTIONS

-[no]h no Print help 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)

-[no]xvgr yes Add specific codes (legends etc.) in the output xvg files for the xmgrace program

-t real 1.5 trunc distance

-nlevels int 40 Discretize distance in levels

SEE ALSO

gromacs(7)

More information about the GROMACS suite is available in /usr/share/doc/gromacs or at <http://www.gromacs.org/>.