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Concept

Force field (chemistry)

Related lectures (31)

Interatomic Potentials for Materials

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

Molecular Dynamics: Cement Materials Simulation MOOC: Sorption and transport in cementitious materials

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 Simulations

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

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.

Molecular Dynamics Basics

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

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.

Equilibrium GLE sampling

Explores optimizing Equilibrium GLE sampling efficiency and custom-tailored thermostats in atomistic modeling.

Generalized Langevin Equations

Explores Generalized Langevin Equations and their computational implications in molecular dynamics simulations, emphasizing the impact of noise details on particle trajectories.

Recovering dynamical properties: Path Integral Methods

Explores deconvolution of GLE spectra to predict and extract dynamical properties from MD.

Molecular dynamics under constraints

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Mechanics and kinematics of timber plates MOOC: Advanced Timber Plate Structural Design

Covers the mechanics and kinematics of timber plates and their behavior.

Combining GLEs and PIMD

Explores combining GLEs and PIMD for fast, accurate simulations in atomistic modeling.

Hydrogen Bonds in Biochemistry

Explores the role of hydrogen bonds in biochemistry, from water properties to DNA structure and protein stability.

Uncertainty Quantification for Coarse-Grained Molecular Dynamics

Delves into uncertainty quantification in molecular dynamics, focusing on aerospace materials, modeling decisions, and coarse-grained dynamics.