Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2020-08-07 16:39:20
- Leo
- Member
- Registered: 2018-11-20
- Posts: 15
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
Offline
#2 2020-08-10 08:18:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
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.
Offline
Pages: 1
Last refresh: Today 15:05:51