October 2013 ~ Techmint Blog

524. Generating bonds, angles and dihedrals for a molecule for GROMACS

Generating bond, angle and dihedral parameters for GROMACS molecular dynamics simulations is a real PITA when it comes to reasonably large a...

Update 8 Jan 2014: I've been putting the FX8350 through its paces together with the other mobo and it's completely stable. The FX8...

I'm normally using smxi to handle my graphics drivers on debian. Because I'm working on a QM/MM problem at the moment I wanted to u...

Update 5 Nov 2012: Note that the motherboard doesn't support the CPU and this leads to spontaneous reboots under certain conditions. Ma...

This is a silly little script -- ECCE, which I use to manage all my computations, is very particular about what XYZ files it can and cannot ...

What I'm showing here is probably overkill -- there may be better ways of doing this with sed/awk*. However, since I had most of the cod...