Molecular Dynamics MD

At a first glance, it is tempting to perform a full-scale MD (molecular dynamics) simulation, which includes all the chemical detail of the system under consideration. Starting from a detailed force field U R), Newton s equations of motion... 

MALDl Matrix-assisted laser desorption/ionisation MD Molecular dynamics... 

Abbreviations MD, molecular dynamics TST, transition state theory EM, energy minimization MSD, mean square displacement PFG-NMR, pulsed field gradient nuclear magnetic resonance VAF, velocity autocorrelation function RDF, radial distribution function MEP, minimum energy path MC, Monte Carlo GC-MC, grand canonical Monte Carlo CB-MC, configurational-bias Monte Carlo MM, molecular mechanics QM, quantum mechanics FLF, Hartree-Fock DFT, density functional theory BSSE, basis set superposition error DME, dimethyl ether MTG, methanol to gasoline. 

Figure 2. Multiscale modeling hierarchy. AIMD ab initio molecular dynamics, MD molecular dynamics, KMC kinetic Monte Carlo modeling, and FEA finite element analysis.

QM, quantum mechanical model CM, classical model EM, energy minimization MD, molecular dynamics MC, Monte Carlo. 

MD (molecular dynamics), DPD (dissipative particle dynamics), FPM (fluid particle model). 

NVT-MD Molecular dynamics performed under constant number of atom, volume, and temperature ensemble... 

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