title: Can Systematic Molecular Fragmentation Be Applied to Direct Ab Initio Molecular Dynamics?
abstract: This paper demonstrates that systematic molecular fragmentation can be applied to direct ab initio molecular dynamics of solvated molecules under periodic boundary conditions. A method for rapidly updating the fragmentation of water at each time step in a simulation is presented and tested. This approach reduces the time required for implementation of systematic molecular fragmentation at each time step, in a highly connected system like water, from an excessively long time to a feasible value.
authors: Research School of Chemistry, Australian National University , Canberra, ACT 0200, Australia.
authors: Michael A
authors: MA
authors: Collins