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| GMX-SALTBR(1) | GROMACS | GMX-SALTBR(1) |
NAME
gmx-saltbr - Compute salt bridgesSYNOPSIS
gmx saltbr [-f [<.xtc/.trr/...>]] [-s [<.tpr>]] [-b <time>] [-e <time>]
[-dt <time>] [-t <real>] [-[no]sep]
DESCRIPTION
gmx 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.
OPTIONS
Options to specify input files:- -f [<.xtc/.trr/…>] (traj.xtc)
- Trajectory: xtc trr cpt gro g96 pdb tng
- -s [<.tpr>] (topol.tpr)
- Portable xdr run input file
Other options:
- -b <time> (0)
- Time of first frame to read from trajectory (default unit ps)
- -e <time> (0)
- Time of last frame to read from trajectory (default unit ps)
- -dt <time> (0)
- Only use frame when t MOD dt = first time (default unit ps)
- -t <real> (1000)
- Groups that are never closer than this distance are not plotted
- -[no]sep (no)
- Use separate files for each interaction (may be MANY)
SEE ALSO
gmx(1)More information about GROMACS is available at <http://www.gromacs.org/>.
COPYRIGHT
2022, GROMACS development team| January 14, 2022 | 2021.5 |
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