Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics.

  title={Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics.},
  author={Adithya Vijaykumar and Thomas E. Ouldridge and Pieter Rein ten Wolde and Peter G. Bolhuis},
  journal={The Journal of chemical physics},
  volume={146 11},
The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we… 

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