Comment on “a minimal implementation of the AMBER–GAUSSIAN interface for Ab Initio QM/MM-MD simulation”

A minimal implementation of the AMBER–GA

A minimal implementation of the AMBER–GAUSSIAN interface for ab initio QM/MM-MD simulation

✍ Takuya Okamoto; Kenta Yamada; Yoshiyuki Koyano; Toshio Asada; Nobuaki Koga; Masa 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 1017 KB

## Abstract For applying to a number of theoretical methodologies based on an __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics method connecting AMBER9 with GAUSSIAN03, we have developed an AMBER–GAUSSIAN interface (AG‐IF), which can be one of the simplest architectu