Hi all,
Can anyone provide me any checklists or a list of steps I should follow before executing my scripts.
Could also tell me if there are any other standards to be followed while shell programming like naming conventions for variables etc.
Your help would be much appreciated.
Regards,... (2 Replies)
Hi,
Iam using split command to split the files.
Splitted files will be named as xaa
xab
xac
xad etc.
Directories will be test1,test2,test3.....
Now i want to select the splitted files one by one and have to place in test directories.
can anybody give the soulution??? (2 Replies)
Hi,
i want to read a full file.
If i want to split the file and by reading parralel each, i can save the time.
Can any body give me the suggesion??
ia m using this function to read a file and using that i have to grep in another file. since the file 1 is huge it is taking lot of time.
... (3 Replies)
Hi,
I am looking for a PDF or an e-book which can show in details how to do Shell Scripting or Programming. Can anybody provide me with a link to such a tutorial? I have downloaded some tutorials but they show only basics and not give any in-depth study material.
I am using Red Hat Linux... (2 Replies)
Hi Gurus
I am very new to Unix Shell Prog. I have a file in format
Q1 Dirname-FileName Score Remarks
i.e. containing columns separated by space. I want to read Column 1 and 2 and then join them to make a string that would be a path to a file. I will use this string to fetch the files and... (4 Replies)
Guys,
What do you think is the best way to learn UNIX and shell scripting?
** I keep on searching tutorials online, where I loose most of my time :(
Let me know the way you learnt the UNIX concepts, your replies might help me learn more.
Thanks a ton:b: (2 Replies)
Hello! :)
I currently got the task of programming a UNIX Shell for practice. The functionality is as follows:
1. Entering commands with the keyboard. Enter stops the input and creates a process which should start any program
2. the shell waits for termination of each command before... (1 Reply)
1. The problem statement, all variables and given/known data:
Hello! :)
I currently got the task of programming a UNIX Shell for practice. The functionality is as follows:
1. Entering commands with the keyboard. Enter stops the input and creates a process which should start any program
2.... (0 Replies)
Discussion started by: DarkDan
0 Replies
LEARN ABOUT DEBIAN
g_density
g_density(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c g_density(1)NAME
g_density - calculates the density of the system
VERSION 4.5.4-dev-20110404-bc5695c
SYNOPSIS
g_density -f traj.xtc -n index.ndx -s topol.tpr -ei electrons.dat -o density.xvg -[no]h -[no]version -nice int -b time -e time -dt time
-[no]w -xvg enum -d string -sl int -dens enum -ng int -[no]symm -[no]center
DESCRIPTION
Compute partial densities across the box, using an index file.
For the total density of NPT simulations, use g_energy instead.
Densities are in kg/m3, and number densities or electron densities can also be calculated. For electron densities, a file describing the
number of electrons for each type of atom should be provided using -ei. It should look like:
2
atomname = nrelectrons
atomname = nrelectrons
The first line contains the number of lines to read from the file. There should be one line for each unique atom name in your system. The
number of electrons for each atom is modified by its atomic partial charge.
FILES -f traj.xtc Input
Trajectory: xtc trr trj gro g96 pdb cpt
-n index.ndx Input, Opt.
Index file
-s topol.tpr Input
Run input file: tpr tpb tpa
-ei electrons.dat Input, Opt.
Generic data file
-o density.xvg Output
xvgr/xmgr file
OTHER OPTIONS
-[no]hno
Print help info and quit
-[no]versionno
Print version info and quit
-nice int 19
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]wno
View output .xvg, .xpm, .eps and .pdb files
-xvg enum xmgrace
xvg plot formatting: xmgrace, xmgr or none
-d string Z
Take the normal on the membrane in direction X, Y or Z.
-sl int 50
Divide the box in nr slices.
-dens enum mass
Density: mass, number, charge or electron
-ng int 1
Number of groups to compute densities of
-[no]symmno
Symmetrize the density along the axis, with respect to the center. Useful for bilayers.
-[no]centerno
Shift the center of mass along the axis to zero. This means if your axis is Z and your box is bX, bY, bZ, the center of mass will be at
bX/2, bY/2, 0.
KNOWN PROBLEMS
- When calculating electron densities, atomnames are used instead of types. This is bad.
SEE ALSO gromacs(7)
More information about GROMACS is available at <http://www.gromacs.org/>.
Mon 4 Apr 2011 g_density(1)