1GMX-SALTBR(1) GROMACS GMX-SALTBR(1)
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6 gmx-saltbr - Compute salt bridges
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9 gmx saltbr [-f [<.xtc/.trr/...>]] [-s [<.tpr>]] [-b <time>] [-e <time>]
10 [-dt <time>] [-t <real>] [-[no]sep]
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13 gmx saltbr plots the distance between all combination of charged groups
14 as a function of time. The groups are combined in different ways. A
15 minimum distance can be given (i.e. a cut-off), such that groups that
16 are never closer than that distance will not be plotted.
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18 Output will be in a number of fixed filenames, min-min.xvg,
19 plus-min.xvg and plus-plus.xvg, or files for every individual ion pair
20 if the -sep option is selected. In this case, files are named as
21 sb-(Resname)(Resnr)-(Atomnr). There may be many such files.
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24 Options to specify input files:
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26 -f [<.xtc/.trr/…>] (traj.xtc)
27 Trajectory: xtc trr cpt gro g96 pdb tng
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29 -s [<.tpr>] (topol.tpr)
30 Portable xdr run input file
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32 Other options:
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34 -b <time> (0)
35 Time of first frame to read from trajectory (default unit ps)
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37 -e <time> (0)
38 Time of last frame to read from trajectory (default unit ps)
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40 -dt <time> (0)
41 Only use frame when t MOD dt = first time (default unit ps)
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43 -t <real> (1000)
44 Groups that are never closer than this distance are not plotted
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46 -[no]sep (no)
47 Use separate files for each interaction (may be MANY)
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50 gmx(1)
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52 More information about GROMACS is available at <‐
53 http://www.gromacs.org/>.
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56 2019, GROMACS development team
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612019.2 Apr 16, 2019 GMX-SALTBR(1)