Effective force coarse-graining method

Dissipative Particle Dynamics (DPD) is a coarse graining method that groups several atoms into simulation sites whose dynamics is governed by conservative and frictional forces designed to reproduce thermodynamics and hydrodynamics [132,133]. Since the effective interactions are constmcted to reproduce macroscopic properties soft repulsive forces can be used, thereby avoiding the small MD step sizes needed to integrate the system when full interactions are taken into account. In addition, random... 

Keywords Coarse-graining, Force-matching, Effective fragment potential method, Molecular... 

The parameterization of CG force fields is not trivial. For the CG study of complex systems such as CLs, the loss of atomistic detail is a real drawback. In fact, this difficulty is not specific to the system under study in this work, but it applies to classical atomistic and coarse-grained molecular modeling. Employing these methods relies on averaging out microscopic degrees of freedom. Electronic structure effects are not explicitly treated. These limitations are well apprehended (Markvoort, 2010). An adequate approach should incorporate essential physicochemical properties of interest, while ignoring certain less important details to keep the calculation computationally viable. 

Force match (FM) method for multiscale simulation was initially introduced by Voth et al. Flowever the FM method was proposed as an extension of least square force match approach originally developed by Ercolessi and Adams. But the method proposed by Voth et al. can determine pair wise effective force field from a given trajectory and force data. The origin of this force data can be obtained from any type of calculations such as ab-initio MD simulation, path integral MD or from the coarse graining of atomistic data. ... 

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