gmx-mk_angndx - Man Page

gmx mk_angndx [-s [<.tpr>]] [-n [<.ndx>]] [-type <enum>] [-[no]hyd]
             [-hq <real>]

gmx mk_angndx makes an index file for calculation of angle distributions etc. It uses a run input file (.tpx) for the definitions of the angles, dihedrals etc.

Options to specify input files:

-s [<.tpr>] (topol.tpr)

Portable xdr run input file

Options to specify output files:

-n [<.ndx>] (angle.ndx)

Index file

Other options:

-type <enum> (angle)

Type of angle: angle, dihedral, improper, ryckaert-bellemans

-[no]hyd (yes)

Include angles with atoms with mass < 1.5

-hq <real> (-1)

Ignore angles with atoms with mass < 1.5 and magnitude of their charge less than this value

gmx(1)

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2024, GROMACS development team

gmx(1).