how to prepare QM/MM calculations from scratch


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Just Got Here
How are we going to deal with a bigger system?
Hi Marat,

I went through the example of QMMM preparation from scratch. It still seems a little bit chanllenging to me. I was trying to prepare a QMMM simulation for our system, which has over 200 residues and some DNA fragments with its quantum treated part scattered across a few different residues and dna bases. I tried to run the prepare module with only one atom treated as quatum part (just for test), it generated a lot of .frg_TMP files. I am not sure how can I start from there. Am I suppose to modify all of the .frg_TMP files? Is there any possibility that you can include a more complex example on the website? Your help will be greatly appreicated!

Sincerely
Xiaojun Xu