Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
(a) Computation time required for DDEC postprocessing calculations of bulk water. Simulations were executed on 160 Intel Sandy Bridge cores. Numbers beside points indicate the number of DDEC iterations required for convergence. (b) DDEC atomic and molecular charge distributions of bulk water for three system sizes. Vertical dashed lines indicate MM TIP3P water charges.
