[AMBER] AMBER/ORCA for QM/MM

From: <minyuan.mail.ustc.edu.cn>
Date: Mon, 26 Feb 2018 22:24:29 +0800

Hi,

I want to use AMBER/ORCA to achieve QM/MM calculations.
Which version of ORCA program is supported by AMBER16?

For tutorial I only find one in which boundaries of QM an MM atoms are not involved.
How to deal with the QM-MM boundary if they are linked via covalent bonds?

Looking forward to hear your reply.

BestWishes,
YuanMin


minyuan.mail.ustc.edu.cn
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Received on Mon Feb 26 2018 - 06:30:05 PST