How to use bsse in QM/MM?

From NWChem

Viewed 1969 times, With a total of 3 Posts
Jump to: navigation, search

  • Guest -
    Send PM
I don't how to use "bsse" in QM/MM? Who can tell me how to write the nw file ? (QM/MM with bsse)

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Clicked A Few Times
Threads 2
Posts 43
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 -
    Send PM
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.

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Clicked A Few Times
Threads 2
Posts 43
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


Forum >> NWChem's corner >> QMMM



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC