Hello. I have an RS/6000 running AIX 4 and I need to be able to see if there are any users that are logged on more than once from the same terminal so I can kick them off to make room for other terminals. 64 connections is the limit. Currently I am doing this:
who | more
and then manually... (11 Replies)
Hi,
Let's say I have these 3 columns;
NGC1234 6 9
SL899 4 1
NGC1075 8 3
SL709 5 2
And I want to sort the data according to the first column (from a to z) like having them as:
NGC1075 8 3
NGC1234 6 9
SL709 5 2
SL899 4 1
Can that be done... (2 Replies)
Dear Gurus,
I need you to advice or suggestion about the best solution to copy data around 200-300G from serverA(location A) to serverB(location B). Normally, I will share folder and then copy but it takes too long time(about 2 days).
Do you have any suggestion or which way should be... (9 Replies)
Hello guys. I need help figuring this one out. It's probably really easy. Thanks in advance!
I have a file say for example containing this:
Rice Food
Carrots Food
Beans Food
Plates Kitchen
Fork Kitchen
Knives Kitchen
I need:
Food Rice, Carrots, Beans
Kitchen Plates, Fork,... (7 Replies)
I have the small script to arrange files of a descending way.
ls -l |sort -r -k4
i wanted for example if I place -d one arranges only the folders or -a to arranges only the files.
Cheers (7 Replies)
Hi All,
I have a long list made of 4 columns containing entries such as the following example:
a b c d
0 0 0 0
1 2 1 2
2 5 3 4
3 8 4 6
4 10 9 8
5 15 8 10So the top row is the header and I need to arrange the data in a way as to... (11 Replies)
My actual data looks like below
i have given only format. i can't give exact data format of my requirement due to some reasons. I this set of data lines about 5000
I need to come up with information in below
exact format of my data set :
Line<space>Number1<space>"somedata":... (1 Reply)
I am fairly new to unix scripting, the problem is i can understand the unix script. but i fail to write. I do not know where to start and how to end.
I am sure this forum will help to achive my dream scriptings in unix. Thanks in adv for your help.
Here I need.. I have list of columns in one... (2 Replies)
Hello,
I'm trying to create multiple commands using a variable input from another file but am not getting any successful results.
Basically, file1.txt contains multiple lines with single words:
<file1.txt>
yellow
blue
black
white
I want to create multiple echo commands with these... (8 Replies)
Hello,
I have some text data that is in the form of multi-line records. Each record ends with the string $$$$ and the next record starts on the next line.
RDKit 2D
15 14 0 0 0 0 0 0 0 0999 V2000
5.4596 2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 ... (5 Replies)
Discussion started by: LMHmedchem
5 Replies
LEARN ABOUT PHP
geom
geom(1)geom(1)NAME
geom - analyzes a molecular geometry input in Cartesian coordinates.
DESCRIPTION
The program geom reads a set of Cartesian coordinates and determines from them the bond distances (Bohr and angstrom), bond angles, tor-
sional angles, out-of-plane angles (optional), moments of inertia, and rotational constants.
FILES REQUIRED
input.dat - Input file
and one of the following:
geom.dat - geometry file
file11.dat - PSI-format geometry/gradient file
FILES GENERATED
geom.out - file containing the analysis
INPUT OPTIONS
The geom program has the following options:
-h Print help information (these options).
-aces [filename]
Read the input in an ACES output format, with each line consisting of atomic symbol, atomic number, and Cartesian coordinates (in
Bohr). The optional argument is the name of the geometry input file, which defaults to geom.dat.
-qchem [filename]
Read the input in an QCHEM output format, with each line consisting of the atom number, the atomic symbol, and Cartesian coordinates
(in Angstroms). The optional argument is the name of the geometry input file, which defaults to geom.dat.
-xyz [filename]
Read the input in an XYZ output format. The first line contains the number of atoms and the second line is a comment line. Subse-
quent lines each contain the atomic symbol and Cartesian X Y and Z coordinates (in Angstroms). The optional argument is the name of
the geometry input file, which defaults to geom.dat.
-oop Print out-of-plane angles, where the angle a-b-c-d is defined as the angle formed by the vector a-d and the plane defined by atoms
b, c, and d.
DO_OOP = boolean
Same as command-line switch -oop described above.
ISOTOPES = matrix of reals/strings
Used to specify masses to be used in the calculation of the center of mass and rotational constants. One array is provided for each
isotopomer to be calculated. The arrays can mix floating point numbers with strings which designate isotopes. If this array is not
given and file11.dat is present, then the masses will be obtained by converting the atomic numbers in file11. If masses are not
given by ISOTOPES or by file11, then no mass-related quantities will be calculated.
-g [filename]
Read Cartesian coordinates from a file other than file11.dat. If a filename is not given, the default is geom.dat. The alternative
file is assumed to be in a format similar to that of PSI's geom.dat. Since such files do not contain atomic numbers, the moments of
inertia and rotational constants are not calculated if this option is used.
READ_GEOM = boolean
This option in input.dat tells geom to read the geometry from geom.dat in the PSI geom.dat format.
-a Print parameters for all pair distances.
PRINT_ALL_DIST = boolean
Same as -a flag described above.
-d distance
Only print parameters involving pairs of atoms which are less than distance bohr apart (default value is 4.0 bohr).
PRINT_DISTANCE = value
Same as -d flag described above.
-angstrom
The input coordinates are in angstroms, not bohr.
ANGSTROM = boolean
If TRUE, the input coordinates are in angstroms instead of bohr. The default is FALSE.
The following example is for calculating the geometrical information for water with several different isotopes. The geometry is
read from geom.dat rather than from file11.dat.
geom: (
read_geom = true
isotopes = (
(O H H)
(O D D)
(O18 1.007825 1.007825)
) )
5 June, 1998 geom(1)