QMERA
The BIOVIA Materials Studio QMERA module in BIOVIA Materials Studio performs simulations by combining DFT methods from DMol3 and force field methods from GULP. QMERA can be used to model either molecular or periodic systems and can handle hundreds or even thousands of atoms. It is particularly well-suited for modeling problems in chemical reactivity, where an active site is chemically localized. Researchers can use the method to study problems in nanotubes, nanoclusters, and amorphous material.
- Level
- Fundamental
- Length
- 8 hours
- Product
- Materials Studio
Topics covered
- Overview of QM/MM
- The QM/MM Embedding Schemes
- Handling of the QM/MM Boundary
- General Consideration for Simulations
- QMERA Tasks & Analysis
- QMERA Servers: DMol3 and GULP
- Applications
Before you start
Introduction to Materials Studio
Related courses
Introduction to Materials Studio
Adsorption Locator
Amorphous Cell
Blends
CASTEP Introduction
CASTEP Advanced
Conformers
DFTB+
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