Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS.
Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS.
S. Fritsch,Christoph Junghans,K. Kremer
2012 · DOI: 10.1021/ct200706f
Journal of Chemical Theory and Computation · 57 Citations
TLDR
The implementation of the adaptive resolutions scheme (AdResS) for molecular simulations into GROMACS is presented and the thickness of the all atom layer of toluene around the C60 is varied to systematically investigate the relative influence of different interactions on structure formation.