[gmx-users] Fwd: DFTB implementation
fdmm1989 at gmail.com
Sat Aug 1 08:01:03 CEST 2015
I read the manual and it mentions how to specify QM/MM parameters, but no
detail is provided. Also it says 'GROMACS provides interfaces to several
popular Quantum Chemistry packages', but I'm not very clear about what does
According to my understanding, if we want to calculate QM energy using
external software, we need some transform files between 2 software (e.g. we
need to export some geometry file in GROMACS to external QM software), can
GROMACS fulfill this?
Is there any more specific tutorial or paper about how-to-do?
Your kind help will be highly appreciated!
2015-08-01 7:56 GMT+08:00 Justin Lemkul <jalemkul at vt.edu>:
> 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
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Mr. Meng Zhenyu
Division of Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
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