Hi dear All,
I have a questions and I ll be really glad if anyone can help me
1. Before starting a NEB calculation, how can I know that what is the distance between two images?
Thanks a lot
<span class='smallblacktext'>[ Edited ]</span>
Questions about NEB
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kambiz
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Questions about NEB
Last edited by kambiz on Mon Mar 21, 2011 4:15 am, edited 1 time in total.
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tgakic
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Questions about NEB
That largely depends on how you created the images, if you made a linear interpolation or not, etc. The simplest way is to select something which will change the most (also know by chemists as reaction coordinate) and check how that changes from one image to another.
Last edited by tgakic on Tue Mar 22, 2011 1:17 pm, edited 1 time in total.