Introduction

Overview

Teaching: 15 min
Exercises: 0 min

Questions

• What is LICHEM?

• What is QM/MM? (FIXME)

Objectives

• FIXME

LICHEM (Layered Interacting CHEmical Models) is an open-source package for interfacing between software for quantum mechanics (QM) and molecular mechanics (MM), enabling QM/MM calculations to make use of polarizable, frozen electron density, and point-charge force fields.

The LICHEM code is available on GitHub.

Citing LICHEM

Kratz, E.G.; Walker, A.R.; Lagardere, L; Lipparini, F; Piquemal, J.-P.; and
Cisneros, G.A.; "LICHEM: A QM/MM Program for Simulations with Multipolar and
Polarizable Force Fields", J. Comput. Chem., 37, 11, 1019, (2016).

Gokcan H., Vazquez-Montelongo E.A., Cisneros G.A., “LICHEM 1.1: Recent
Improvements and New Capabilities”, J. Chem. Theo. Comput., 15, 3056, (2019).

About QM/MM

Eventually, I will talk about the theory behind QM/MM here.

About the Pseudobond Approach

Eventually, I will talk about the pseudobond stuff here.

Selecting a QM Region

Eventually, I will talk about how to select a QM region here.

Key Points

• FIXME