debian man page for g_protonate

g_protonate(1)					 GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c				    g_protonate(1)

NAME
       g_protonate - protonates structures

       VERSION 4.5.4-dev-20110404-bc5695c

SYNOPSIS
       g_protonate -s topol.tpr -f traj.xtc -n index.ndx -o protonated.xtc -[no]h -[no]version -nice int -b time -e time -dt time

DESCRIPTION
	g_protonate reads (a) conformation(s) and adds all missing hydrogens as defined in  gmx2.ff/aminoacids.hdb. If only  -s is specified, this
       conformation will be protonated, if also  -f is specified, the conformation(s) will be read from this file, which can be  either  a  single
       conformation or a trajectory.

       If  a   .pdb  file  is supplied, residue names might not correspond to to the GROMACS naming conventions, in which case these residues will
       probably not be properly protonated.

       If an index file is specified, please note that the atom numbers should correspond to the  protonated state.

FILES
       -s topol.tpr Input
	Structure+mass(db): tpr tpb tpa gro g96 pdb

       -f traj.xtc Input, Opt.
	Trajectory: xtc trr trj gro g96 pdb cpt

       -n index.ndx Input, Opt.
	Index file

       -o protonated.xtc Output
	Trajectory: xtc trr trj gro g96 pdb

OTHER OPTIONS
       -[no]hno
	Print help info and quit

       -[no]versionno
	Print version info and quit

       -nice int 0
	Set the nicelevel

       -b time 0
	First frame (ps) to read from trajectory

       -e time 0
	Last frame (ps) to read from trajectory

       -dt time 0
	Only use frame when t MOD dt = first time (ps)

SEE ALSO
       gromacs(7)

       More information about GROMACS is available at <http://www.gromacs.org/>.

								  Mon 4 Apr 2011						    g_protonate(1)