A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, ...
A new method was proposed by Mongan et al for constant pH molecular dynamics simulation and was implemented in AMBER 8 package. Protonation states are modeled with different char...
Open shortest path first (OSPF) is the most widely used internal gateway routing protocol on the Internet. However, one shortcoming is that it does not take advantage of the exist...
We study how the dependence of a simulation output on an uncertain parameter can be determined, when simulations are computationally expensive and so can only be run for very few p...
Abstract. Spatial logics have been introduced to reason about distributed computation in models for concurrency. We first define a spatial logic for a general class of infinite-...