1 .TH g_order 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
3 g_order - computes the order parameter per atom for carbon tails
5 .B VERSION 4.5.4-dev-20110404-bc5695c
9 .BI "\-n" " index.ndx "
10 .BI "\-nr" " index.ndx "
11 .BI "\-s" " topol.tpr "
12 .BI "\-o" " order.xvg "
13 .BI "\-od" " deuter.xvg "
14 .BI "\-ob" " eiwit.pdb "
15 .BI "\-os" " sliced.xvg "
16 .BI "\-Sg" " sg\-ang.xvg "
17 .BI "\-Sk" " sk\-dist.xvg "
18 .BI "\-Sgsl" " sg\-ang\-slice.xvg "
19 .BI "\-Sksl" " sk\-dist\-slice.xvg "
21 .BI "\-[no]version" ""
32 .BI "\-[no]permolecule" ""
34 .BI "\-[no]calcdist" ""
36 \&Compute the order parameter per atom for carbon tails. For atom i the
37 \&vector i\-1, i+1 is used together with an axis.
38 \&The index file should contain only the groups to be used for calculations,
39 \&with each group of equivalent carbons along the relevant acyl chain in its own
40 \&group. There should not be any generic groups (like System, Protein) in the index
41 \&file to avoid confusing the program (this is not relevant to tetrahedral order
42 \¶meters however, which only work for water anyway).
45 \&The program can also give all
46 \&diagonal elements of the order tensor and even calculate the deuterium
47 \&order parameter Scd (default). If the option \fB \-szonly\fR is given, only one
48 \&order tensor component (specified by the \fB \-d\fR option) is given and the
49 \&order parameter per slice is calculated as well. If \fB \-szonly\fR is not
50 \&selected, all diagonal elements and the deuterium order parameter is
53 The tetrahedrality order parameters can be determined
54 \&around an atom. Both angle an distance order parameters are calculated. See
55 \&P.\-L. Chau and A.J. Hardwick, Mol. Phys., 93, (1998), 511\-518.
62 Trajectory: xtc trr trj gro g96 pdb cpt
64 .BI "\-n" " index.ndx"
68 .BI "\-nr" " index.ndx"
72 .BI "\-s" " topol.tpr"
74 Run input file: tpr tpb tpa
76 .BI "\-o" " order.xvg"
80 .BI "\-od" " deuter.xvg"
84 .BI "\-ob" " eiwit.pdb"
86 Protein data bank file
88 .BI "\-os" " sliced.xvg"
92 .BI "\-Sg" " sg\-ang.xvg"
96 .BI "\-Sk" " sk\-dist.xvg"
100 .BI "\-Sgsl" " sg\-ang\-slice.xvg"
104 .BI "\-Sksl" " sk\-dist\-slice.xvg"
110 Print help info and quit
112 .BI "\-[no]version" "no "
113 Print version info and quit
115 .BI "\-nice" " int" " 19"
118 .BI "\-b" " time" " 0 "
119 First frame (ps) to read from trajectory
121 .BI "\-e" " time" " 0 "
122 Last frame (ps) to read from trajectory
124 .BI "\-dt" " time" " 0 "
125 Only use frame when t MOD dt = first time (ps)
128 View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
130 .BI "\-xvg" " enum" " xmgrace"
131 xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
133 .BI "\-d" " enum" " z"
134 Direction of the normal on the membrane: \fB z\fR, \fB x\fR or \fB y\fR
136 .BI "\-sl" " int" " 1"
137 Calculate order parameter as function of box length, dividing the box in nr slices.
139 .BI "\-[no]szonly" "no "
140 Only give Sz element of order tensor. (axis can be specified with \fB \-d\fR)
142 .BI "\-[no]unsat" "no "
143 Calculate order parameters for unsaturated carbons. Note that this cannot be mixed with normal order parameters.
145 .BI "\-[no]permolecule" "no "
146 Compute per\-molecule Scd order parameters
148 .BI "\-[no]radial" "no "
149 Compute a radial membrane normal
151 .BI "\-[no]calcdist" "no "
152 Compute distance from a reference (currently defined only for radial and permolecule)
157 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.