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#1 2020-08-07 16:39:20
- Leo
- Member
- Registered: 2018-11-20
- Posts: 8
Saddle Method for QM/MM
Dear Molcas users,
I would like to ask you if the saddle method for locating transition states is available for QM/MM models.
Also, I was wondering if the synchronous transit method (same purpose) is implemented.
I am assuming it is not since I have never seen it mentioned in the manual.
Thank you in advance,
Leo
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#2 2020-08-10 08:18:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: Saddle Method for QM/MM
I don't think the saddle method has been tested with QM/MM. It may work if the MM environment is frozen.
No, synchronous transit is not implemented.
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