4
Classical molecular dynamics
nNewton’s equations of motion:
n
nAtoms
nMolecules
nCHARMM force field
(Chemistry at Harvard Molecular Mechanics)
Bonds, angles and torsions
Systems of 1st order ODEs, Initial value problem, multiscale in nature: fs for intra-molecular vibrations, and ms/ns/s for collective motions, 15 orders of magnitudes
Chaotic in nature, requires correct statistics
in force fields (no quantum mechanics or relativity)