gmx densorder

Main Table of Contents VERSION 5.0.7


gmx densorder [-s [<.tpr/.tpb/...>]] [-f [<.xtc/.trr/...>]] [-n [<.ndx>]]
             [-o [<.dat>]] [-or [<.out> [...]]] [-og [<.xpm> [...]]]
             [-Spect [<.out> [...]]] [-nice ] [-b 


gmx densorder reduces a two-phase density distribution along an axis, computed over a MD trajectory, to 2D surfaces fluctuating in time, by a fit to a functional profile for interfacial densities. A time-averaged spatial representation of the interfaces can be output with the option -tavg.


Options to specify input and output files:

-s [<.tpr/.tpb/...>] (topol.tpr) (Input)
Run input file: tpr tpb tpa
-f [<.xtc/.trr/...>] (traj.xtc) (Input)
Trajectory: xtc trr cpt trj gro g96 pdb tng
-n [<.ndx>] (index.ndx) (Input)
Index file
-o [<.dat>] (Density4D.dat) (Output, Optional)
Generic data file
-or [<.out> [...]] (hello.out) (Output, Optional)
Generic output file
-og [<.xpm> [...]] (interface.xpm) (Output, Optional)
X PixMap compatible matrix file
-Spect [<.out> [...]] (intfspect.out) (Output, Optional)
Generic output file
Other options:

-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)
-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files
-[no]1d (no)
Pseudo-1d interface geometry
-bw <real> (0.2)
Binwidth of density distribution tangential to interface
-bwn <real> (0.05)
Binwidth of density distribution normal to interface
-order <int> (0)
Order of Gaussian filter, order 0 equates to NO filtering
-axis <string> (Z)
Axis Direction - X, Y or Z
-method <enum> (bisect)
Interface location method: bisect, functional
-d1 <real> (0)
Bulk density phase 1 (at small z)
-d2 <real> (1000)
Bulk density phase 2 (at large z)
-tblock <int> (100)
Number of frames in one time-block average
-nlevel <int> (100)
Number of Height levels in 2D - XPixMaps