February 2014 ~ Techmint Blog

559. Briefly: Nudge Elastic Band in NWChem

I'm currently exploring a method called Nudge Elastic Band to find the minimum energy pathway in a reaction involving a large metal clus...

This is an update to my previous posts ( here and here ) about annotating PDFs on Linux. Master PDF Editor http://code-industry.net/pdfedi...

This is another post where I'm cheating a bit -- this is a windows program running in wine. Let me explain. Sometimes you absolutely nee...

chemtool, easychem and gchempaint are in the Wheezy repos. See also the following posts for ISISDraw , MarvinSketch and BKChem . Chemtool I...

I can't evaluate drawing programs on linux without giving bkchem a look. In fact, up till now this has been my preferred drawing applica...

I don't remember how I installed this, but marvinsketch is by far the fanciest molecular drawing application on linux. It's written ...

I'm cheating here: this isn't a program for linux. Instead we're running a windows program under wine, which is not ideal. On th...

Those who are well-versed in the computational arts won't get much out of this post. On the other hand, happy amateurs like myself might...

This is a really simple fix to make ECCE return the energy gradient vectors for geometry optimisation jobs in G09: Edit apps/scripts/parsers...

I've made a couple of posts about how to modify ECCE to work better in general, but in particular with Gaussian 09 (G09). See here for ...

I get about 2-3 spam comments on my blog per day. Typically they advertise money making schemes, email marketing schemes etc., and look some...

Seems like they have been making progress. I wrote my original post about wps (also see this post ) for version 8.1.0.3724, and on this sit...

Note: the gsim deb needs glibc 2.14, while wheezy has version 2.13. See here for how to deal with glibc > 2.14 on wheezy: http://verahill...