https://www.selleckchem.com/pr....oducts/mg-101-alln.h
It is found that for the former three cases, our automatic algorithm can reproduce exactly the same MPOs as the optimally hand-crafted ones already known in the literature.Studies using molecular dynamics (MD) have long struggled to simulate the failure modes of materials, predicting unrealistically high ductility and failing to capture brittle fracture. The primary cause of this shortcoming is an inadequate description of bond breaking. While reactive force fields such as ReaxFF show improvements compared to traditional force field
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