Skip to main content
. Author manuscript; available in PMC: 2015 Jan 15.
Published in final edited form as: J Comput Chem. 2013 Oct 9;35(2):95–108. doi: 10.1002/jcc.23444

Figure 1.

Figure 1

Example of minimal modifications (bold face) required to an AMBER input file to perform QM/MM MD simulations with B3LYP/6-31G* using the Orca program via the new interface instead of semiempirical methods implemented in AMBER.