QMMM without MM - ab initio MD

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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