Chemistry and Materials with the Amsterdam Modeling Suite
2023.03.30 Nicolas Onofrio, SCM
In this talk, I will give an overview of the Amsterdam Modeling Suite to perform atomistic simulations at various levels of theory. First, I will describe the AMS driver designed to explore potential energy surfaces of molecules and periodic systems, and its integration with our DFT, DFTB and force field engines. To illustrate the capability of our DFT engines, I will introduce a few studies performed with ADF and its periodic extension BAND. Second, I will focus on force fields (ReaxFF and MLPotential) to describe reactive systems and polymer chemistry. Finally, I will present PARAMS to create new force field parameters in order to describe novel molecular interactions. Along with this presentation, I will illustrate the various applications with short demos or videos performed with the AMS graphical user interface.
Table of Contents:
00:00 Chemistry & Materials with the Amsterdam Modeling Suite
01:24 Overview
02:52 Background: ADF & SCM
04:31 From ADF to AMS
07:30 From ADF to AMS
08:30 The graphical user interface
15:00 The ReaxFF engine
17:29 ReaxFF (1)
22:19 ReaxFF (2)
29:48 ReaxFF (3)
35:26 ReaxFF (3)
35:48 eReaxFF (4)
38:47 ParAMS
44:16 Machine Learning Potentials
45:37 Workflows
46:56 PLAMS
48:18 Thank you
This presentation and related downloads can be found at https://nanohub.org/resources/37058
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