Specifying regions for QMMM calculations

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Just Got Here
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Hello alltogether,

I am trying to run a QMMM calculation on NWChem, so far the documentation is very straightforward but I'm stuck at the point where I need to specify the region which should be treated by QM and which one by MM methods. I dont really get the article on the 'region' parameter.

I've got a compound and I'd like to treat certain parts of this molecule (in a geometry optimization) with the amber forcefield, whereas some specific party should be treated by QM approaches. Now I dont know where I may specify the atoms which should take part in the MM calculcations or vice versa. I'd be happy for some pointers in the right direction.

Thanks in advance,
Georg

Just Got Here
Threads 1
Posts 2
Just found out how to specify it (using the modify atom property in the "prepare" section).

Cu,
Georg


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