1 .TH g_sorient 1 "Thu 26 Aug 2010" "" "GROMACS suite, VERSION 4.5"
3 g_sorient - analyzes solvent orientation around solutes
9 .BI "\-s" " topol.tpr "
10 .BI "\-n" " index.ndx "
11 .BI "\-o" " sori.xvg "
12 .BI "\-no" " snor.xvg "
13 .BI "\-ro" " sord.xvg "
14 .BI "\-co" " scum.xvg "
15 .BI "\-rc" " scount.xvg "
17 .BI "\-[no]version" ""
32 \&g_sorient analyzes solvent orientation around solutes.
33 \&It calculates two angles between the vector from one or more
34 \&reference positions to the first atom of each solvent molecule:
36 \&theta1: the angle with the vector from the first atom of the solvent
37 \&molecule to the midpoint between atoms 2 and 3.
39 \&theta2: the angle with the normal of the solvent plane, defined by the
40 \&same three atoms, or when the option \fB \-v23\fR is set
41 \&the angle with the vector between atoms 2 and 3.
43 \&The reference can be a set of atoms or
44 \&the center of mass of a set of atoms. The group of solvent atoms should
45 \&consist of 3 atoms per solvent molecule.
46 \&Only solvent molecules between \fB \-rmin\fR and \fB \-rmax\fR are
47 \&considered for \fB \-o\fR and \fB \-no\fR each frame.
50 \&\fB \-o\fR: distribtion of cos(theta1) for rmin=r=rmax.
53 \&\fB \-no\fR: distribution of cos(theta2) for rmin=r=rmax.
56 \&\fB \-ro\fR: cos(theta1) and 3cos2(theta2)\-1 as a function of the
60 \&\fB \-co\fR: the sum over all solvent molecules within distance r
61 \&of cos(theta1) and 3cos2(theta2)\-1 as a function of r.
64 \&\fB \-rc\fR: the distribution of the solvent molecules as a function of r
68 Trajectory: xtc trr trj gro g96 pdb cpt
70 .BI "\-s" " topol.tpr"
72 Structure+mass(db): tpr tpb tpa gro g96 pdb
74 .BI "\-n" " index.ndx"
82 .BI "\-no" " snor.xvg"
86 .BI "\-ro" " sord.xvg"
90 .BI "\-co" " scum.xvg"
94 .BI "\-rc" " scount.xvg"
100 Print help info and quit
102 .BI "\-[no]version" "no "
103 Print version info and quit
105 .BI "\-nice" " int" " 19"
108 .BI "\-b" " time" " 0 "
109 First frame (ps) to read from trajectory
111 .BI "\-e" " time" " 0 "
112 Last frame (ps) to read from trajectory
114 .BI "\-dt" " time" " 0 "
115 Only use frame when t MOD dt = first time (ps)
118 View output xvg, xpm, eps and pdb files
120 .BI "\-xvg" " enum" " xmgrace"
121 xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
123 .BI "\-[no]com" "no "
124 Use the center of mass as the reference postion
126 .BI "\-[no]v23" "no "
127 Use the vector between atoms 2 and 3
129 .BI "\-rmin" " real" " 0 "
130 Minimum distance (nm)
132 .BI "\-rmax" " real" " 0.5 "
133 Maximum distance (nm)
135 .BI "\-cbin" " real" " 0.02 "
136 Binwidth for the cosine
138 .BI "\-rbin" " real" " 0.02 "
141 .BI "\-[no]pbc" "no "
142 Check PBC for the center of mass calculation. Only necessary when your reference group consists of several molecules.
147 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.