[AMBER] QM/MM AMBER-ORCA repulsion

From: marawan hussain <marawanhussain.yahoo.com>
Date: Sat, 15 Dec 2012 21:16:14 -0800 (PST)

Hi Andy, I'm attaching you the inputs i were using. I'm using identical starting points. Please see if you find some issue, please also consider running them with your settings. I appreciate if you consider adding very simple DFT functional (like BLYP, PBE) in the future in AMBER itself. King regards Marawan

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Received on Sat Dec 15 2012 - 21:30:02 PST