QM/MM geometry optimization with QM region in constrained symmetry

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search
Forum >> NWChem's corner >> QMMM >> QM/MM geometry optimization with QM region in constrained symmetry

Click here for full thread
  • Guest -
    Send PM
9:15:14 AM PST - Wed, Nov 23rd 2011
Hi,

I am using the QM/MM method in NWChem to do some geometry optimization. I have noticed that, in principle, the QM region can be constrained to a certain point group since in NWChem the MM charges are not electrostatically embedded in the QM calculation. However, I cannot find a way to carry out such kind of calculation. I just wonder whether there is way to do that or should I edit the source code to enable such a feature?

Peizhi


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

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id858"