Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS
Journal of Chemical Theory and Computation2012Vol. 8(2), pp. 398–403
Citations Over TimeTop 10% of 2012 papers
Abstract
For the example of C60 solutes in toluene, we present the implementation of the adaptive resolutions scheme (AdResS) for molecular simulations into GROMACS. In AdResS a local, typically all-atom cavity is coupled to a surrounding of coarse-grained, simplified molecules. This methodology can not only be used to reduce the CPU time demand of atomistic simulations but also to systematically investigate the relative influence of different interactions on structure formation. For this, we vary the thickness of the all atom layer of toluene around the C60 and analyze the first toluene layers in comparison to a full bulk simulation.
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