[gmx-users] Fwd: DFTB implementation

[Vitaly V. Chaban]

You need to provide path to the DFTB+ executable and specify the MM
part in gromacs.

Take care of versions of both codes!



On Sat, Aug 1, 2015 at 3:01 AM, Zhenyu Meng <fdmm1989 at gmail.com> wrote:
> Hi Justin,
> 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
> 'interfaces' mean.
> 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
>>
>> --
>> ==================================================
>>
>> 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
>> http://mackerell.umaryland.edu/~jalemkul
>>
>> ==================================================
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>
>
>
> --
> Sincerely,
> Mr. Meng Zhenyu
> Division of Chemistry and Biological Chemistry
> School of Physical and Mathematical Sciences
> Nanyang Technological University
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