Webinar: QM/MM approaches in CPMD (30 June 2016)


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http://moragbrand.com/?ljap=le-opzioni-binarie-video-conferenze&0d5=dc le opzioni binarie video conferenze kann man geld mit 24option machen Webinar: “QM/MM approaches in CPMD”
opcje binarne krok po kroku Presenter: Emiliano Ippoliti
trucci opzioni binarie Date: Thursday, June 30, 2016
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QM/MM approaches in CPMD

tutta la verità sulle opzioni binarie Emiliano Ippoliti

http://www.statlogistics.com/?nlo=richtig-h%C3%BCtchen-handeln-bin%C3%A4re-optionen&2a0=d8 richtig hütchen handeln binäre optionen Institute for Advanced Simulations (IAS-5) and Institute for Neuroscience and Medicine (INM-9)Forschungszentrum Jülich

e.ippoliti@fz-juelich.de

Köp Atarax 25 mg ingen recept 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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