[gmx-users] Fwd: DFTB implementation

Justin Lemkul jalemkul at vt.edu
Sat Aug 1 01:56:52 CEST 2015

On 7/31/15 5:12 AM, Zhenyu Meng wrote:
> Dear all,
> I plan to do some QM/MM simulation using GROMACS. I read some papers which
> mentioned using GROMACS to do SCC-DFTB but no detail is provided.
> I wonder whether GROMACS can fulfill DFTB calculation directly? Or do I
> need to install some other software?

All QM must be done by external QM software.  See the manual.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list