[gmx-users] Fwd: DFTB implementation (Vitaly V. Chaban)

Groenhof, Gerrit ggroenh at gwdg.de
Mon Aug 3 11:29:07 CEST 2015

Yes, you need gaussian09, which has SCC-DFTB implemented and use the QM/MM interface script available from http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian 
Some changes will be needed to let the script select DFTB as the method, which are explained in the script. The modifications require decent working knowledge of gaussian and elementary scripting skills.

Alternatively, Tomas Kubar has developed a direct gromacs/dftb implementation. A paper describing that implementation, including the source code, will appear shortly, but contact us off-list if you're interested. 



   1. Re: Fwd: DFTB implementation (Vitaly V. Chaban)

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