I am working with DIM(3,3'-Diindolylmethane ) and optimize it by using gaussian09.Now,I want to ONIOM analysis but I don't understand which part I select as high and low layer for 2 layer ONIOM analysis as well as medium layer also for 3 layer ONIOM analysis.
I also added my file.Plz needed kind response.
Thanks in advance.
Hi
I don't know did you check the gaussian web site?
For a protein;
In 3 layer active site is High layer, side chains+active side+ C(alpha) is medium layer
In 2 layer High layer is active site +side chains
This example is from an protein but I can't be sure whether this example can be a guide for your compound. Please check the link below if you haven't check yet.
I hope it will work inşaAllah.
http://www.gaussian.com/g_whitepap/oniom_technote.htm
- Badges
- Science topic
- Similar topics
- Biological Science
- Bioscience
- Biotechnology