1 .TH g_densorder 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
3 g_densorder - calculate surface fluctuations
5 .B VERSION 4.5.4-dev-20110404-bc5695c
8 .BI "\-s" " topol.tpr "
10 .BI "\-n" " index.ndx "
11 .BI "\-o" " Density4D.dat "
12 .BI "\-or" " hello.out "
13 .BI "\-og" " interface.xpm "
14 .BI "\-Spect" " intfspect.out "
16 .BI "\-[no]version" ""
26 .BI "\-axis" " string "
27 .BI "\-method" " enum "
30 .BI "\-tblock" " int "
31 .BI "\-nlevel" " int "
33 \&A small program to reduce a two\-phase density distribution
34 \&along an axis, computed over a MD trajectory
35 \&to 2D surfaces fluctuating in time, by a fit to
36 \&a functional profile for interfacial densities
37 \&A time\-averaged spatial representation of the
38 \&interfaces can be output with the option \-tavg
40 .BI "\-s" " topol.tpr"
42 Run input file: tpr tpb tpa
46 Trajectory: xtc trr trj gro g96 pdb cpt
48 .BI "\-n" " index.ndx"
52 .BI "\-o" " Density4D.dat"
56 .BI "\-or" " hello.out"
57 .B Output, Opt., Mult.
60 .BI "\-og" " interface.xpm"
61 .B Output, Opt., Mult.
62 X PixMap compatible matrix file
64 .BI "\-Spect" " intfspect.out"
65 .B Output, Opt., Mult.
70 Print help info and quit
72 .BI "\-[no]version" "no "
73 Print version info and quit
75 .BI "\-nice" " int" " 0"
78 .BI "\-b" " time" " 0 "
79 First frame (ps) to read from trajectory
81 .BI "\-e" " time" " 0 "
82 Last frame (ps) to read from trajectory
84 .BI "\-dt" " time" " 0 "
85 Only use frame when t MOD dt = first time (ps)
88 View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
91 Pseudo\-1d interface geometry
93 .BI "\-bw" " real" " 0.2 "
94 Binwidth of density distribution tangential to interface
96 .BI "\-bwn" " real" " 0.05 "
97 Binwidth of density distribution normal to interface
99 .BI "\-order" " int" " 0"
100 Order of Gaussian filter, order 0 equates to NO filtering
102 .BI "\-axis" " string" " Z"
103 Axis Direction \- X, Y or Z
105 .BI "\-method" " enum" " bisect"
106 Interface location method: \fB bisect\fR or \fB functional\fR
108 .BI "\-d1" " real" " 0 "
109 Bulk density phase 1 (at small z)
111 .BI "\-d2" " real" " 1000 "
112 Bulk density phase 2 (at large z)
114 .BI "\-tblock" " int" " 100"
115 Number of frames in one time\-block average
117 .BI "\-nlevel" " int" " 100"
118 Number of Height levels in 2D \- XPixMaps
123 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.