The context of my recent question about a toolkit rosetta for quantum chemistry is a recent nanoQSAR paper by Puzyn et al, where the enthalpy of formation of a gaseous metal cation for a given oxidation state turns out to be an important descriptor the toxicity of the nanomaterials studied. They used a PM6 method, and I’m going to ask the author this week how they calculated it. However, I like to ask the community too, how would you calculate (with Open tools; e.g. Mopac with PM3) this enthalpy? I am seeking to reproduce your exact calculation, so please be verbose on input files, scripts, etc.
Egon Willighagen [ Admin ] from Maastricht, Nederland
I recently ported Ambit2’s Mopac7 code to the CDK, allowing me to create a Mopac7 input file with this CDK groovy code: