Molecular dynamics mode coupling tests

In Refs. [55, 79], the truncation at the level of Heg has been tested for several molecular systems exhibiting an ultrafast dynamics at Coin s, and it was found that this approximation can give remarkably good results in reproducing the short-time dynamics. This is especially the case if a system-bath perspective is appropriate, and the effective-mode transformation is only applied to a set of weakly coupled bath modes [55,72]. In that case, the system Hamiltonian can take a more complicated form than given by the LVC model. 

Normal mode analysis is a versatile technique which is capable of providing a compact description of the vibrational dynamics of both small molecules and proteins and nucleic acids. For small molecules in particular, the technique is closely coupled to both the interpretation of vibrational spectroscopic data and the development of molecular mechanical force fields. When normal modes are determined using a force field model, vibrations of specific frequencies can be assigned to particular correlated atomic displacements. Force field parameters can be tested and refined by comparing... 

---