My code below is supposed to find which company had the most business and then print the appropriate fields from another file which are the companies ID number and name. I can loop through awk and display all the total amount of business for each company but I need help in only printing out the... (1 Reply)
Hi,
I have this input file called ttbitnres (which is catenated and sorted):-
8 0.4444 213
10 0.5555 342
11 0.5555 321
12 0.5555 231
13 0.4444 400
My code is at :-
#!/bin/bash
echo -e Version "\t" Number of Pass "\t" Number of Fail "\t" Rank Position "\t"Min "\t" Max... (1 Reply)
I am reading a cpp file thru shell script . There are many fuctions inside the cpp file
eg
pvvd_fncn_name1
{
..... something
}
pvvd_fncn_name2
{
..... something
}
what I require is a method to find the first opening brace and the coresponding last brace and search... (2 Replies)
Hi, i have a file with numbers in it and i was wondering if there's a script i could use to find the max number and have that printed to a new file?
example a.txt
18
26
47
34
27
so find the max number in a.txt and print it to b.txt.
Thanks! (17 Replies)
Hi Folks.Just out of interest does anyone know if their is a maximum number of variables that korn shell supports and if so how do I query what it is?Cheers (1 Reply)
Hi, I would just like to know how to get the file with the max filename on a directory and get rid of all the others. For example, in directory A:/ i have the ff files:
APPLE2001
APPLE2002
APPLE2003
GRAPE2004
what I want to get is the max in files whose filenames start with APPLE*,... (4 Replies)
Hi
I have a list of 2000 records with multiple entries and I want to get the max size for each entry
ABC 1
ABC 2
ABC 3
ABC 4
DEF 1
DEF 2
DEF 2
DEF 2
DEF 2
... (9 Replies)
Hi,
I have the below text:
16:00 0.50
16:00 0.30
16:00 0.00
16:00 0.00
16:00 0.30
16:01 0.00
16:01 0.30
I want to find the max of the 2nd column grouping by the values in the 1st column using awk. So
16:00 0.50
16:01 0.30
I have tried (3 Replies)
Discussion started by: satishrao
3 Replies
LEARN ABOUT DEBIAN
obminimize
obminimize(1) User's Reference Manual obminimize(1)NAME
obminimize -- optimize the geometry, minimize the energy for a molecule
SYNOPSIS
obminimize [OPTIONS] filename
DESCRIPTION
The obminimize tool can be used to minimize the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.)
OPTIONS
If no filename is given, obminimize will give all options including the available forcefields.
-n steps
Specify the maximum number of steps (default=2500)
-cg Use conjugate gradients algorithm (default)
-sd Use steepest descent algorithm
-c criteria
Set convergence criteria (default=1e-6)
-ff forcefield
Select the forcefield
EXAMPLES
View the possible options, including available forcefields:
obminimize
Minimize the energy for the molecule(s) in file test.mol2:
obminimize test.mol2
Minimize the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield:
obminimize -ff Ghemical test.mol2
Minimize the energy for the molecule(s) in file test.mol2 by taking at most 300 geometry optimization steps
obminimize -n 300 test.mol2
Minimize the energy for the molecule(s) in file test.mol2 using the steepest descent algorithm and convergence criteria 1e-5:
obminimize -sd -c 1e-5 test.mol2
SEE ALSO babel(1), obenergy(1), obrotamer(1).
The web pages for Open Babel can be found at: <http://openbabel.org/>
The web pages for Open Babel Molecular Mechanics can be found at: <http://openbabel.org/wiki/Molecular_mechanics>
AUTHORS
The minimize program was contributed by Tim Vandermeersch.
Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth-
ers who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHT
Copyright (C) 2007 by Tim Vandermeersch.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL-
ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
Open Babel 2.2 July 4, 2008 Open Babel 2.2