gmx saltbr¶
Synopsis¶
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)-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)