Hello Amber Users,
I performed a QM/MM umbrella sampling simulation (PM6/ff14SB) for a reaction. I'd like to now perform high level calculation using the adiabatic mapping approach to get the potential energy profiles for the reaction. In addition, I'd like to perform single point energy calculations, hence I'd like to know how to set this up in AMBER/Q-Chem interface or take any suggestion on a protocol to perform such calculations.
I appreciate your time.
Jerrano
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Received on Tue Jun 16 2020 - 10:30:03 PDT
