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
gausssum
GAUSSSUM(1) General Commands Manual GAUSSSUM(1)NAME
gausssum - parses the output of a Gaussian, GAMESS or HyperChem job
SYNOPSIS
gausssum [filename]
DESCRIPTION
gausssum parses the output file of a Gaussian, GAMESS or HyperChem computational chemistry job to extract useful information. It uses gnu-
plot(1) to graphically display of the output. GaussSum can do the following: (Gau=Gaussian, GAM=GAMESS, Hyp=HyperChem)
o display all lines containing a certain phrase (any)
o follow the progress of the SCF convergence (Gau,GAM)
o follow the progress of a geometry optimisation (Gau,GAM)
o extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals (Gau,GAM)
o plot the density of states spectrum (and the partial density of states, in the case of groups of atoms) (Gau,GAM)
o plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an over-
lap between atoms/groups (Gau,GAM)
o extract information on the UV-Vis transitions (Gau,Hyp), including the change in the charge density of groups of atoms (Gau)
o plot the UV-Vis spectrum (Gau,Hyp) and the circular dichroism spectrum (Gau)
o automate the creation of electron density difference maps, which visually show the change in charge density associated with a given
electronic transition (Gau)
o extract information on IR (Gau,GAM) and Raman vibrations (Gau)
o plot the IR and Raman spectra, which may be scaled using general or individual scaling factors (Gau)
CITATION
If you use GaussSum to obtain results for publication, please cite it as follows:
N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem. 2008, 29, 839-845.
SEE ALSO gnuplot(1)
/usr/share/doc/gausssum/html/ (or equivalent on your system)
AUTHOR
This manual page was written by Jordan Mantha <mantha@ubuntu.com> for the Debian system (but may be used by others). Permission is granted
to copy, distribute and/or modify this document under the terms of the GNU General Public License, Version 2 any later version published by
the Free Software Foundation.
On Debian systems, the complete text of the GNU General Public License can be found in /usr/share/common-licenses/GPL.
February 15, 2008 GAUSSSUM(1)