From NWChem
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Just Got Here
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| 2:01:03 PM PST - Thu, Dec 8th 2011 |
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How are we going to deal with a bigger system?
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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
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