Publication on accelerated MD simulations
We are delighted to announce the publication of “Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach” in Soft Materials:
https://doi.org/10.1080/1539445X.2022.2061513
In this publication, we propose a hybrid molecular dynamics-continuum mechanical (MD-CM) approach to simulate the deformation behavior of a polymer. With this technique, we partly substitute MD simulations by continuum mechanical considerations to generate an MD domain in the deformed state whenever expensive MD simulations are not required in full detail. By doing so, the hybrid MD-CM method significantly accelerates MD simulations in the elastic regime and hence frees capacities for a more in-depth analysis of large deformations.