I'm very unhappy about a newly built node which randomly crashes and reboots when running long jobs. More about that later, but here are...
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516. Potential energy diagrammes in latex using pgfplots
Given these recent posts , a post on how to represent reaction coordinates in latex was inevitable. Note: a much prettier example is found...
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515. Very briefly: boot issues and nvram (anecdote)
I had to move offices at work last Friday (which partly explains my radio silence). One of my nodes, with a Biostar 880G+ motherboard, would...
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514. Extracting Frequency data from a gaussian 09 calculation for gnuplot
This is another python script. Say you've done a computation along the lines of this: #P rBP86/GEN 5D Pseudo(Read) Opt=() Freq =() SCF=(...
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513. Extracting data from a PES scan with gaussian
There are a few reasons to like gaussian, and many reasons not to. Gaussian is fast, and their whitepapers are great resources for learning...
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512. Briefly: zmatrices in nwchem -- methanol
And another update: I can now confirm that using your own z matrix still does not constrain the geometry during a PES scan, which was the o...
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511. When nwchem PES scans fail to constrain -- autoz failure
Another update: My jobs have run long enough now that I can confirm that using your own z matrix still does not constrain the bond lengths ...
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510. Kernel 3.11 on Debian
Here's another semi-recycled kernel building post -- the instructions are the same as for (almost) any previous version of the kernel. T...
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509. Very briefly: Send remote commands via the dropbox folder
This is probably fairly obvious to most people. I've got a reverse ssh tunnel set up so that I can access my work computer from home. Ho...
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508. Very, very briefly: why apt-get purge exists (anecdote)
Sometimes my brain and I fall out, and we refuse to communicate. Yesterday was a day like that. Having put my TV computer back together agai...
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