Advanced Potential Energy Surfaces for Molecular Simulation.

ABSTRACT: Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics pro

SUBMITTER: Albaugh A 

PROVIDER: S-EPMC9113031 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature