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.
MAEs for the calculated ASFEs grouped by the number of heavy atoms. Values denoted GAFF were obtained using a standard lambda protocol with 21 lambda states. Values denoted CGenFF were obtained using transformato, with different numbers of intermediate states, depending on the size of each molecule. The shaded region surrounding the lines corresponds to the upper and lower bounds of the bootstrapped error for molecules that have the same number of heavy atoms.
