How to use bsse in QM/MM?


  • Guest -
6:45:47 AM PST - Mon, Dec 26th 2011
I don't how to use "bsse" in QM/MM? Who can tell me how to write the nw file ? (QM/MM with bsse)

Clicked A Few Times
12:31:37 PM PST - Mon, Jan 9th 2012
I am not sure what you mean by QM/MM "bsse" simulations. There is no mechanism right now to place basis sets on classical Bq charges, which will probably make "bsse" calculations unfeasible through "standard" QM/MM route.

  • Guest -
6:40:46 PM PST - Mon, Jan 9th 2012
Re
I have put ligand and a residue's side chain into the QM region, I want to calculate the delta E between the ligand and this residue. As in QM, the calculation method is deltaEab=Eab-Ea-Eb+BSSE. So I want to use this method in QM/MM simulation.

Clicked A Few Times
10:42:01 AM PST - Wed, Jan 11th 2012
It would not be possible to do it directly. One possible route would be use Bq charges that are generated during QM/MM (ab) calculation, load them and perform standard QM BSSE calculation.

Marat


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