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gmx-make_ndx - Online in the Cloud

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This is the command gmx-make_ndx that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

NAME


gmx-make_ndx - Make index files

SYNOPSIS


gmx make_ndx [-f [<.gro/.g96/...>]] [-n [<.ndx> [...]]] [-o [<.ndx>]]
[-natoms <int>] [-[no]twin]

DESCRIPTION


Index groups are necessary for almost every GROMACS program. All these programs can
generate default index groups. You ONLY have to use gmx make_ndx when you need SPECIAL
index groups. There is a default index group for the whole system, 9 default index groups
for proteins, and a default index group is generated for every other residue name.

When no index file is supplied, also gmx make_ndx will generate the default groups. With
the index editor you can select on atom, residue and chain names and numbers. When a run
input file is supplied you can also select on atom type. You can use NOT, AND and OR, you
can split groups into chains, residues or atoms. You can delete and rename groups.

The atom numbering in the editor and the index file starts at 1.

The -twin switch duplicates all index groups with an offset of -natoms, which is useful
for Computational Electrophysiology double-layer membrane setups.

OPTIONS


Options to specify input files:

-f [<.gro/.g96/...>] (conf.gro) (Optional)
Structure file: gro g96 pdb brk ent esp tpr

-n [<.ndx> [...]] (index.ndx) (Optional)
Index file

Options to specify output files:

-o [<.ndx>] (index.ndx)
Index file

Other options:

-natoms <int> (0)
set number of atoms (default: read from coordinate or index file)

-[no]twin (no)
Duplicate all index groups with an offset of -natoms

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