[gmx-users] GROMACS: Few questions

[lswierczewski .]

Thanks for the quick reply.

Could you give some examples of good and the currently
recommended QM packages?

Best Regards
Lukasz




2014-07-22 21:40 GMT+02:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 7/22/14, 3:37 PM, lswierczewski . wrote:
>
>> Dear GROMACS Users,
>>
>> I have a few questions:
>>
>> 1. Do GROMACS uses somehow possibilities of quantum mechanics?
>>
>
> There is an interface to various QM packages, but there is no native
> support for QM without external software.
>
>
>  2. As a solvent I can use a vacuum?
>>
>
> Vacuum is not a solvent, but you can certainly do vacuum simulations in
> Gromacs.
>
>
>  3. What are the limits to the size of the simulation is GROMACS (I mean
>> here mainly for the maximum number of atoms in the simulation)
>>
>
> The limit is based mostly on available memory, but Gromacs' memory
> overhead is pretty low.  People routinely do simulations with millions of
> atoms.
>
> -Justin
>
> --
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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>
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