Can I fix an atom in QM region during QMMM simulation?

From NWChem

Viewed 1535 times, With a total of 1 Posts
Jump to: navigation, search
Forum >> NWChem's corner >> QMMM

Just Got Here
Threads 4
Posts 4
9:53:13 AM PDT - Thu, Sep 20th 2012
Dear all,


I want to perform a QMMM simulation of a polymer molecule inside a zeolite. I want to fix all the zeolite host atoms. So the QM region of this zeolite host will be fixed as well.

Is it possible to fix one of the atoms in QM region? (others are free).

Many thanks

Best regards
Lifeng

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 1
Posts 185
3:16:33 PM PDT - Thu, Sep 20th 2012
Hi Lifeng,

Please read http://www.nwchem-sw.org/index.php/Release61:Constraints I think that explains what you need.

Huub
Edited On 3:17:25 PM PDT - Thu, Sep 20th 2012 by Huub


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
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id586/"