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
A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
Sign Up to like & getrecommendations! Published in 2019 at "Communications in Computational Physics"
DOI: 10.4208/cicp.oa-2018-0053
Abstract: We address the general mathematical problem of computing the inverse p-th root of a given matrix in an efficient way. A new method to construct iteration functions that allow calculating arbitrary p-th roots and their… read more here.
Keywords: root; general algorithm; positive definite; symmetric positive ... See more keywords