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.
Comparison between the estimated partial charges with AM1-BCC (A), DASH (B), MMFF94 (C), Gasteiger (D), Mulliken-type from XTB-GNF2 (E), and RESP (F) and the MBIS reference charges on the external test set with the 20 canonical amino acids. Note that a different functional is used for the standard RESP partial charges than for the MBIS charges.
