[HTML][HTML] Construction of non-Markovian coarse-grained models employing the Mori–Zwanzig formalism and iterative Boltzmann inversion
We propose a new coarse-grained (CG) molecular simulation technique based on the Mori–
Zwanzig (MZ) formalism along with the iterative Boltzmann inversion (IBI). Non-Markovian
dissipative particle dynamics (NMDPD) taking into account memory effects is derived in a
pairwise interaction form from the MZ-guided generalized Langevin equation. It is based on
the introduction of auxiliary variables that allow for the replacement of a non-Markovian
equation with a Markovian one in a higher dimensional space. We demonstrate that the …
Zwanzig (MZ) formalism along with the iterative Boltzmann inversion (IBI). Non-Markovian
dissipative particle dynamics (NMDPD) taking into account memory effects is derived in a
pairwise interaction form from the MZ-guided generalized Langevin equation. It is based on
the introduction of auxiliary variables that allow for the replacement of a non-Markovian
equation with a Markovian one in a higher dimensional space. We demonstrate that the …
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