281. Visualising NWChem output with GabEdit

Update: please read Karol's comment below. I will put a link here once I've written up a post on how to modify nwchem.

Update 2: Here's the post: http://verahill.blogspot.com.au/2013/02/3xx-modifying-nwchem-611-to-work-with.html .The conclusion is that you MUST edit nwchem. Luckily, it's easy.

Original post:
I've never liked Gabedit much (looks a bit dated, tries to do 'too much') -- until today. Suddenly I have a newfound respect for the developer(s) behind it. It actually doesn't try to do 'too much' -- it simply does A LOT, and actually does it in a pretty transparent way.

Long story short -- you can do things with gabedit which you can't do (easily) with ECCE, and as such it has become an important ally. Besides, it's always nice to have alternatives.

GabEdit is in the Debian repos.

Running your calculations
There are some restrictions"
1. NOTE: you must run your nwchem job with explicit basis sets (i.e. entered as text) -- to do that in ECCE tick the box as shown in the figure below. If you're running 'pure' nwchem, you (probably) have to cut and paste from the basis set directory -- see e.g. section 7.2 here. It's a minor convenience for gaining access to what GabEdit has to offer.

2. You can only open Single point/Energy calculations i.e. Optimizations won't work. So do a single point calculation on your optimized structure.

3. Also, you need to rename/copy your output file so that it ends with .out.

gabedit won't read it otherwise

GabEdit
It's fairly straightforward -- just point and click. One thing which you will want to play with are the iso-surface settings. The defaults are rarely good.

Anyway, I'll let the screenshots do the talking:

Go straight to the Output viewer -- Geometry/Orbital/Density

Click on the M, or right-click anywhere in the window, and load your renamed nwchem output file.

Here's triplet oxygen. The alpha, beta orbitals are listed in the right window

You can do electron localisation

Look at spin density (the unpaired electrons are in the anti-bonding  pi orbitals)

Contour plots are neat -- here showing spin density

Electrostatic potential. 

There's a lot to explore. GabEdit can obviously also prepare and submit jobs, but I'm happy with ECCE in this respect, and content with using GabEdit for post-processing.

280. gOpenMol on Debian Wheezy

This is a quick description of how to install gOpenMol (software for visualising output from various comp. chem. packages) on debian:

wget http://www.csc.fi/english/pages/g0penMol/Downloads/gopenmol-3.00-linux.tar.gz
gopenmol-3.00-linux.tar.gz
tar xvf gopenmol-3.00-linux.tar.gz
sudo mv gOpenMol-3.00 /opt/
/opt/gOpenMol-3.00/./install
echo 'export PATH=$PATH:/opt/gOpenMol-3.00/bin' >> ~/.bashrc
source ~/.bashrc
rungOpenMol

I'm having issues with a transparent background in the main window on my nvidia box. Not sure what it's like  on other machines.

279. Formatting and adding a disk with fdisk

I've got a box with two harddrives -- sda (160 gb) has debian and sdb has CentOS (500 gb). I never use CentOS and I need the space for debian.

sudo fdisk -l

WARNING: GPT (GUID Partition Table) detected on '/dev/sda'! The util fdisk doesn't support GPT. Use GNU Parted.
Disk /dev/sda: 160.0 GB, 160041885696 bytes
255 heads, 63 sectors/track, 19457 cylinders, total 312581808 sectors
Units = sectors of 1 * 512 = 512 bytes
Sector size (logical/physical): 512 bytes / 512 bytes
I/O size (minimum/optimal): 512 bytes / 512 bytes
Disk identifier: 0x00000000

   Device Boot      Start         End      Blocks   Id  System
/dev/sda1               1   312581807   156290903+  ee  GPT

Disk /dev/sdb: 500.1 GB, 500107862016 bytes
255 heads, 63 sectors/track, 60801 cylinders, total 976773168 sectors
Units = sectors of 1 * 512 = 512 bytes
Sector size (logical/physical): 512 bytes / 512 bytes
I/O size (minimum/optimal): 512 bytes / 512 bytes
Disk identifier: 0x0007e385

   Device Boot      Start         End      Blocks   Id  System
/dev/sdb1   *          63    32772599    16386268+  83  Linux
/dev/sdb2        32772600    40965749     4096575   83  Linux
/dev/sdb3        40965750    43006004     1020127+  82  Linux swap / Solaris
/dev/sdb4        43006005   976768064   466881030    5  Extended
/dev/sdb5        43006068   976768064   466880998+  83  Linux

We're in 'luck' since we're only interested in killing sdb, and gparted wants a Display (this is done remotely).
So

sudo fdisk /dev/sdb

Command (m for help): d
Partition number (1-5): 1

Command (m for help): d 
Partition number (1-5): 2

Command (m for help): d
Partition number (1-5): 3

Command (m for help): d
Partition number (1-5): 4

Command (m for help): w
The partition table has been altered!

Calling ioctl() to re-read partition table.
Syncing disks.

So did it work?

 sudo fdisk -l

WARNING: GPT (GUID Partition Table) detected on '/dev/sda'! The util fdisk doesn't support GPT. Use GNU Parted.


Disk /dev/sda: 160.0 GB, 160041885696 bytes
255 heads, 63 sectors/track, 19457 cylinders, total 312581808 sectors
Units = sectors of 1 * 512 = 512 bytes
Sector size (logical/physical): 512 bytes / 512 bytes
I/O size (minimum/optimal): 512 bytes / 512 bytes
Disk identifier: 0x00000000

   Device Boot      Start         End      Blocks   Id  System
/dev/sda1               1   312581807   156290903+  ee  GPT

Disk /dev/sdb: 500.1 GB, 500107862016 bytes
255 heads, 63 sectors/track, 60801 cylinders, total 976773168 sectors
Units = sectors of 1 * 512 = 512 bytes
Sector size (logical/physical): 512 bytes / 512 bytes
I/O size (minimum/optimal): 512 bytes / 512 bytes
Disk identifier: 0x0007e385

   Device Boot      Start         End      Blocks   Id  System

Time to create a new partition

sudo fdisk /dev/sdb

Command (m for help): n
Partition type:
   p   primary (0 primary, 0 extended, 4 free)
   e   extended
Select (default p): p
Partition number (1-4, default 1): 
Using default value 1
First sector (2048-976773167, default 2048): 
Using default value 2048
Last sector, +sectors or +size{K,M,G} (2048-976773167, default 976773167): 
Using default value 976773167

Command (m for help): w
The partition table has been altered!

Calling ioctl() to re-read partition table.
Syncing disks.

Did it work?

sudo fdisk -l /dev/sdb

Disk /dev/sdb: 500.1 GB, 500107862016 bytes
81 heads, 63 sectors/track, 191411 cylinders, total 976773168 sectors
Units = sectors of 1 * 512 = 512 bytes
Sector size (logical/physical): 512 bytes / 512 bytes
I/O size (minimum/optimal): 512 bytes / 512 bytes
Disk identifier: 0x0007e385

   Device Boot      Start         End      Blocks   Id  System
/dev/sdb1            2048   976773167   488385560   83  Linux

Create a file system:

sudo mkfs.ext4 /dev/sdb1

mke2fs 1.42.5 (29-Jul-2012)
Filesystem label=
OS type: Linux
Block size=4096 (log=2)
Fragment size=4096 (log=2)
Stride=0 blocks, Stripe width=0 blocks
30531584 inodes, 122096390 blocks
6104819 blocks (5.00%) reserved for the super user
First data block=0
Maximum filesystem blocks=4294967296
3727 block groups
32768 blocks per group, 32768 fragments per group
8192 inodes per group
Superblock backups stored on blocks: 
        32768, 98304, 163840, 229376, 294912, 819200, 884736, 1605632, 2654208, 
        4096000, 7962624, 11239424, 20480000, 23887872, 71663616, 78675968, 
        102400000

Allocating group tables: done                            
Writing inode tables: done                            
Creating journal (32768 blocks): done
Writing superblocks and filesystem accounting information: done     

Let's automount it:

mkdir /home/me/scratch

and edit /etc/fstab

/dev/sdb1  /home/me/scratch    ext4    defaults        0       2

You're done.