GMX-PRINCIPAL(1) | GROMACS | GMX-PRINCIPAL(1) |
gmx-principal - Calculate principal axes of inertia for a group of atoms
gmx principal [-f [<.xtc/.trr/...>]] [-s [<.tpr/.gro/...>]]
[-n [<.ndx>]] [-a1 [<.xvg>]] [-a2 [<.xvg>]]
[-a3 [<.xvg>]] [-om [<.xvg>]] [-b <time>] [-e <time>]
[-dt <time>] [-tu <enum>] [-[no]w] [-xvg <enum>]
[-[no]foo]
gmx principal calculates the three principal axes of inertia for a group of atoms. NOTE: Old versions of GROMACS wrote the output data in a strange transposed way. As of GROMACS 5.0, the output file paxis1.dat contains the x/y/z components of the first (major) principal axis for each frame, and similarly for the middle and minor axes in paxis2.dat and paxis3.dat.
Options to specify input files:
Options to specify output files:
Other options:
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2019, GROMACS development team
February 15, 2019 | 2019.1 |