[gmx-users] Softwares for ab initio MD with gromacs

Ran Friedman r.friedman at bioc.uzh.ch
Mon Jan 28 12:52:58 CET 2008

Mark Abraham wrote:
> Subhrangshu Supakar wrote:
>> Hi RAN,
>> Thanks for your advice.
>> Do I need any other software with gromacs 3.2 for running the ab
>> initio MD ?
>> If yes what are they? Is there any help somewhere to set up the system?
> Check out http://wiki.gromacs.org/index.php/QMMM, since GROMACS
> doesn't do ab initio MD natively. Also, get rid of GROMACS 3.2 in
> favour of a new one, unless you have old simulations with which you
> have a serious need to maintain consistency.
I'm not sure that GMX is the best tool for the job anyway - this depends
on what you have in the system besides Na+ and OH-. For a small system,
you should do with CPMD (or any other program that does the same) but
I'm not an expert in these. Check the literature.

Alternatively, if you're just interested in the electrostatics, consider
using a different ion rather than OH-, and then you can use Gromacs
without any hassle.


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