Force matching method

The aim of the force matching procedure is to obtain the effective pair-force between CG sites using the force data obtained from a detailed atomistic molecular dynamics (MD) trajectory. The current implementation of the force-matching method closely follows the formulation from Refs. [23, 24],... 

F. Ercolessi, J. Interatomic potentials from first-principles calculations the force-matching method. Europhys. Lett. 26, 583-588 (1994)... 

Y. Li et al Embedded-atom-method tantalum potential developed by the force-matching method. Phyl. Rev. B Cond. Mattr Matls. Phys 67, 125101 (2003)... 

Multiscale Coarse-Graining Method (Force Matching Method)... 

More recently, a particularly interesting new formulation of the embedded-atom model, called the force-matching method has been published by Ercolessi and Adams [21]. In this work, no prior assumptions were made on the actual functional forms in Eqs. 4.34 and 4.35. All functions were described by splines, and the splines were fitted such that the difference between the forces predicted by the... 

An early version of a CG model with explicit solvent was developed by Smit et al., to study the dynamical interface between water and oil [26]. A similar strategy was also used by Goetz and Lipowsky [30] to simulate the self-assembly of a model surfactant into micelles and bilayers. Later, Klein and coworkers employed thermodynamic properties derived from atomistic simulations to develop a CG model for surfactants that includes the chemical structure [24, 31]. In this form, the procedure used to obtain the simplified potential functions of the CG model bears some level of similarity to the force-matching method used to fit simple potential functions for pairs of atoms against a fully electronic description [32]. Voth and coworkers later essentially followed this latter approach to also define an algorithm based on the force-matching procedure specific for CG-MD [33-35]. 

Ercolessi F, Adams JB (1994) Interatomic potentials from Ist-principles calculations - the force-matching method. Emophys Lett 26(8) 583-588... 

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

AIMD data were used to improve the classical description of C mim Cl] by applying the force matching approach [72], A self-consistent optimization method for the generation of classical potentials of general functional form was presented and applied. A force field that better reproduces the observed first-principles forces was obtained [72],... 

There are two possible explanations which could account for this observation. The first is that although the liquid height was always adjusted to the same multiple of the wavelength, it was not sure that matching of the system was optimized. It is also a fact that the liquids do not all have identical absorption coefficient, viscosity, or thermal conductivity [23]. It is thus quite clear that in the search for more accurate measurements and absolute values of sound intensity, further precautions should be taken. This may involve calibration using another method (e.g. heating coil, radiation forces). The method then becomes more lengthy, but is still useful. 

This is a sequential method, the simulations at atomistic and CG levels are treated separately. Potentials for collection of atoms i.e., CG beads) are derived from the all atomistic MD simulations. There are different ways to get the potentials for the coarse grained systems. Derivation of potentials from Boltzmann inversion of several bonded and non-bonded distributions (structure based) and force matching from all atomistic MD trajectories followed by their applications will be discussed in the following sections. 

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. ... 

---