| 11:31:00 AM PST - Fri, Jan 7th 2011 |
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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
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