Concept

Force field (chemistry)

Related lectures (31)

Explores advances in interatomic potentials for materials, focusing on accuracy, multi-scale modeling, and challenges in creating reactive potentials.

Molecular Dynamics Simulations: Force Fields and Parameterization

Explores molecular dynamics simulations, emphasizing force fields, water models, and parameterization methods.

Molecular Dynamics: Cement Materials Simulation

Explores Molecular Dynamics simulations for studying cement materials and diffusion processes, covering algorithms, force fields, data analysis, and recommended resources.

Atomistic Machine Learning: Physics and Data

Explores Atomistic Machine Learning, integrating physical principles into models to predict molecular properties accurately.

Molecular Sciences: Software Solutions

Explores software solutions for molecular sciences, covering cell-cell signaling, macromolecular dynamics, and machine learning.

Molecular Dynamics Basics

Covers the fundamentals of Molecular Dynamics, including the Ergodic Hypothesis, force fields, and periodic boundary conditions.

Classical Molecular Dynamics Simulations

Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.

Interatomic Potentials: LJ and EAM

Explores LJ and EAM interatomic potentials, fitting to material properties and challenges in empirical potential fitting.

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Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Atomic-Scale Modeling: Introduction & Hands-On

Offers a hands-on introduction to atomic-scale modeling through Jupyter notebooks, focusing on fundamental materials science concepts.

Interatomic Potentials: Construction and Evaluation

Explores the construction and evaluation of interatomic potentials for atomic stability and reactivity.

Modeling Biomolecular Simulations and Experiments

Explores the evolution of biomolecular simulations, emphasizing accurate models, increased sampling, and the transformative role of simulations in predicting experimental outcomes.

Quantum Molecular Simulations

Explores ab initio path integral molecular dynamics simulations, focusing on nuclear quantum effects and their impact on various systems.

Non-equilibrium GLE sampling

Explores the Non-equilibrium GLE sampling method for atomistic modeling and discusses S-like thermostats, quantum thermostat, anharmonic systems, and zero-point energy leakage.

Atomistic Computer Modelling of Materials: Simulating and Sampling

Covers simulating and sampling in atomistic computer modelling of materials.

Molecular Dynamics Basics

Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.

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Quantum Mechanics in QM/MM Simulations

Explores QM/MM simulations, enzyme reactions, ribozymes, and the CPMD code.

Hybrid QM/MM Approaches

Covers Hybrid QM/MM Approaches, explaining system partitioning, MM potential forms, and practical QM/MM implementation.