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Homework and Emergencies Homework & Coursework Questions Compare to values in a file in unix Post 302723345 by DukeNuke2 on Tuesday 30th of October 2012 02:20:42 AM
Old 10-30-2012
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make_ndx(1)					 GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c				       make_ndx(1)

NAME
make_ndx - makes index files VERSION 4.5.4-dev-20110404-bc5695c SYNOPSIS
make_ndx -f conf.gro -n index.ndx -o index.ndx -[no]h -[no]version -nice int -natoms int DESCRIPTION
Index groups are necessary for almost every gromacs program. All these programs can generate default index groups. You ONLY have to use 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 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. FILES
-f conf.gro Input, Opt. Structure file: gro g96 pdb tpr etc. -n index.ndx Input, Opt., Mult. Index file -o index.ndx Output Index file OTHER OPTIONS
-[no]hno Print help info and quit -[no]versionno Print version info and quit -nice int 0 Set the nicelevel -natoms int 0 set number of atoms (default: read from coordinate or index file) SEE ALSO
gromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>. Mon 4 Apr 2011 make_ndx(1)
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