gmx-saltbr - Compute salt bridges
Contents
Copyright
2025, GROMACS development team
2025.0 Feb 10, 2025 GMX-SALTBR(1)
Description
gmxsaltbr 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.
Name
gmx-saltbr - Compute salt bridges
Options
Options to specify input files:
-f[<.xtc/.trr/...>](traj.xtc)
Trajectory: xtctrrcptgrog96pdbtng-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/>.
Synopsis
gmx saltbr [-f[<.xtc/.trr/...>]] [-s[<.tpr>]] [-b<time>] [-e<time>]
[-dt<time>] [-t<real>] [-[no]sep]
