AMBER Archive (2009)

Subject: Re: [AMBER] Can bond clevage & formation conducted by qm/mm via sander?

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Tue May 05 2009 - 12:28:10 CDT

> Dear Dr. Gustavo Seabra
>
> Me too a bigenner in this fieldI am a bit confused. According to your
> reply, you say Bond can be broken and formed during QM/MM, don't you?
>
> I think it can be happened if the bond only falls in QM region, i.e
> there is no bond formation or clevage in MM even if you run for ver
> long time. Am I right?

Yes, that is right. you need all atoms involved in the bond
breaking/making process to be treated QM for this to happen.

Gustavo.

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