QMMM without MM - ab initio MD

Clicked A Few Times

10:19:00 AM PDT - Tue, Oct 20th 2015

Hi,

I was wondering if it was possible to run ab initio dynamics using the qmmm package? Is it possible to simply not use a force field and just apply the QM to generate the forces?  I'm not too familiar with it so any help would be appreciated.

Thanks

Forum Regular

12:49:32 PM PDT - Tue, Oct 20th 2015
If you are only interested in running ab initio molecular dynamics for a finite system, I would recommend using the Gaussian basis set AIMD module that was released with NWChem 6.6 (http://nwchemgit.github.io/index.php/Release66:Gaussian_Basis_AIMD). Best, Sean

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