CSA and FSA

Methods for QM region selection

Charge Shift Analysis (CSA) and Fukui Shift Analysis (FSA) are two complementary methods to determine appropriate QM regions for QM/MM simulation. They were first described in an article in JCTC by Karelina and Kulik in 2017.

A tutorial for the use of CSA with example scripts can be found on GitHub and the following video describes their use: