FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00823
Abstract: Periodic boundary conditions (PBCs) are a standard feature of molecular simulations, and their mathematical and computational aspects are well-understood and relatively straightforward. However, they can in practice be a nuisance when simulating heterogeneous systems, especially… read more here.
Keywords: fix molecular; general algorithm; fixbox general; algorithm ... See more keywords