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Join us on Thursday 30th June for the fifth webinar in BioExcel’s webinar series on computational methods and applications for biomolecular research. The series cover broad topics related to the latest development of major software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for novel users and much more.

The webinars include an audience Q&A session during which attendees can ask questions and make suggestions. They are a great opportunity to interact with the main code developers.

The next webinar in the series will be:

Webinar: “QM/MM approaches in CPMD”
Presenter: Emiliano Ippoliti
Date: Thursday, June 30, 2016
Time: 16:00-17:00 CET (Central European Time)

Registration: Free – register online at https://attendee.gotowebinar.com/register/76954094656073730. After registering, you will receive a confirmation email containing information about joining the webinar.

QM/MM approaches in CPMD

Emiliano Ippoliti

Institute for Advanced Simulations (IAS-5) and Institute for Neuroscience and Medicine (INM-9)Forschungszentrum Jülich

e.ippoliti@fz-juelich.de

Abstract: The CPMD code is a highly efficient massively parallel first-principles (quantum) molecular dynamics software package. It can scale up to a few million threads with extremely high efficiency. However, even with such a massively parallel approach, first-principles based simulations are limited to several hundred or, at most, a few thousand atoms. Simulations of biology-related systems will require working with hundreds of thousands of atoms at once which is not feasible using first-principles codes.

This motivates the use of a multi-scale approach, in which the part of the system that is of particular interest (for instance a binding site) is treated at quantum level (QM part), while the rest of the system is handled by a classical force field (MM part). Such a hybrid QM/MM approach allows a significant decrease of the size of the computationally expensive part while keeping the ability to represent the processes that can only be treated by quantum chemistry (e.g. chemical reactions).
In this webinar an introduction on the QM/MM approaches implemented in CPMD will be presented, along with their limitations and the improvements that are currently under development.

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