Difference and relation between molecular Simulation and Quantum Chemistry Different scopes (lenght and time scales Quantum chemistry Electronic level. one or a few atoms or molecules Microscopic length and time scales Bond energy, Transition state etc Molecular simulation Atomic and molecular level, large assembly of atoms and molecules Larger length and time scales Effects of inter-molecular interactions, dynamics(non reacting and reacting systems
Difference and relation between Molecular Simulation and Quantum Chemistry Different scopes (lenght and time scales): - Quantum chemistry Electronic level, one or a few atoms or molecules. Microscopic length and time scales. Bond energy, Transition state etc.. - Molecular simulation Atomic and molecular level, large assembly of atoms and molecules. Larger length and time scales. Effects of inter-molecular interactions, dynamics (non reacting and reacting systems)
What is a molecular simulation or the aim ofit? .generating microscopic configurations or trajectories of model systems sampling phase space to determine structural, thermodynamic and transport properties through calculating averages and probabilities pI What are the main methods Molecular dynamics Monte carlo Molecular mechanics
What is a molecular simulation or the aim of it? •generating microscopic configurations or trajectories of model systems. •sampling phase space to determine structural, thermodynamic and transport properties through calculating averages and probabilities. What are the main methods: •Molecular dynamics •Monte Carlo •Molecular mechanics