g_saltbr(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c g_saltbr(1)NAME
g_saltbr - computes salt bridges
VERSION 4.5.4-dev-20110404-bc5695c
SYNOPSIS
g_saltbr -f traj.xtc -s topol.tpr -[no]h -[no]version -nice int -b time -e time -dt time -t real -[no]sep
DESCRIPTION
g_saltbr plots the distance between all combination of charged groups as a function of time. The groups are combined in different ways. A
minimum distance can be given (i.e. a cut-off), such that groups that are never closer than that distance will not be plotted.
Output will be in a number of fixed filenames, min-min.xvg, plus-min.xvg and plus-plus.xvg, or files for every individual ion pair if
the -sep option is selected. In this case, files are named as sb-(Resname)(Resnr)-(Atomnr). There may be many such files.
FILES -f traj.xtc Input
Trajectory: xtc trr trj gro g96 pdb cpt
-s topol.tpr Input
Run input file: tpr tpb tpa
OTHER OPTIONS
-[no]hno
Print help info and quit
-[no]versionno
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)
-t real 1000
trunc distance
-[no]sepno
Use separate files for each interaction (may be MANY)
SEE ALSO gromacs(7)
More information about GROMACS is available at <http://www.gromacs.org/>.
Mon 4 Apr 2011 g_saltbr(1)
Check Out this Related Man Page
g_mdmat(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c g_mdmat(1)NAME
g_mdmat - calculates residue contact maps
VERSION 4.5.4-dev-20110404-bc5695c
SYNOPSIS
g_mdmat -f traj.xtc -s topol.tpr -n index.ndx -mean dm.xpm -frames dmf.xpm -no num.xvg -[no]h -[no]version -nice int -b time -e time -dt
time -xvg enum -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 in order to see differences in tertiary structure as a function of time. If you choose your options unwisely, this may generate a
large output file. By 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
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
-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]hno
Print help info and quit
-[no]versionno
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)
-xvg enum xmgrace
xvg plot formatting: xmgrace, xmgr or none
-t real 1.5
trunc distance
-nlevels int 40
Discretize distance in levels
SEE ALSO gromacs(7)
More information about GROMACS is available at <http://www.gromacs.org/>.
Mon 4 Apr 2011 g_mdmat(1)
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echo "The second choice"
read secondChoice
Looking for a code to quit any time by pressing q to quit
any help would be appreciated
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