2009
DOI: 10.1007/978-1-4020-9956-4_8
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Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride

Abstract: Abstract:A force matching technique based on previous work by Voth and co-workers is developed and employed to coarse grain intermolecular potentials for three common solvents: carbon tetrachloride, benzene, and water. The accuracy of the force-matching approach is tested by comparing radial distribution functions (RDF) obtained from simulations using the atomistic and coarse-grained potentials. Atomistic molecular dynamics simulations were performed using the effective fragment potential method (EFP). The RDF… Show more

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Cited by 5 publications
(4 citation statements)
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“…Furthermore, EFP-MD can be used to obtain dynamic properties of compressed liquids . EFP-MD simulations have also been successfully used to produce coarse grained potentials , using the force matching techniques of Voth and coworkers …”
Section: Introductionmentioning
confidence: 99%
“…Furthermore, EFP-MD can be used to obtain dynamic properties of compressed liquids . EFP-MD simulations have also been successfully used to produce coarse grained potentials , using the force matching techniques of Voth and coworkers …”
Section: Introductionmentioning
confidence: 99%
“…It divides a large molecular system into smaller, more computationally tractable fragments so that the properties of each fragment can be computed on a separate node, while the accuracy is not significantly compromised. This fragmentation scheme 4 greatly reduces the cost of a QM calculation and facilitates multi-level parallelism. The advantage of such a method and some remaining challenges can be illustrated by considering a large cluster of water molecules.…”
Section: Project 2: Multiscale Methods For Grand Challenge Problemsmentioning
confidence: 99%
“…However, due to the high computational cost, ab initio QM studies of cellulose have been limited to oligomers of glucose . Fortunately, fragmentation based approaches, in which the system is fragmented into subsystems, have been shown to be effective in studying large molecular systems. In the present work, the ab initio fragment molecular orbital (FMO) theory is used to model cellulosic interactions. Ab initio computations were carried out to understand the interaction behavior of a finite cellulose Iα structure at the chain and residue scales.…”
Section: Introductionmentioning
confidence: 99%