helpAdun - Support: sr #1771, TransitionPath-Plugin, first try

 
 
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sr #1771: TransitionPath-Plugin, first try

Submitted by:  None
Submitted on:  Mon 01 Oct 2007 01:58:07 PM UTC  
 
Category: NonePriority: 5 - Normal
Severity: 3 - NormalStatus: None
Privacy: PublicAssigned to: None
Originator Email: -unavailable-Open/Closed: Open
Operating System: None

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Mon 01 Oct 2007 07:05:46 PM UTC, comment #1:

Tomorrow sometime I will send you an updated version. It fixes a bug with the minimum path where the second point was sometimes incorrect and it also generates simulations for the two paths. You have to import these simulations into adun because a plugin currently can only return data sets directly. However once you import them you'll be able to do everything with them you can with any normally generated simulation.

Michael Johnston <mjohnston>
Project Administrator
Mon 01 Oct 2007 01:58:07 PM UTC, original submission:

So I've tested the new nice transitionpath-plugin and the things I had a look at seemed to be quite reasonable, I've plotted the energy surfaces where I could detect two minimum regions and the figure of the transition path showed up a suggestive way as well as the energy values were lower than concerning a linear transfarmation of the two state.
It would be fantastic if there came along as well the transition state structure as a pdb-file for further analysis!

Anonymous

 

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