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g_saltbr

Langue: en

Version: 372471 (fedora - 01/12/10)

Section: 1 (Commandes utilisateur)

NAME

g_saltbr - computes salt bridges

VERSION 4.5

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, (eg. the cut-off), then 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-ResnameResnr-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/>.

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