[gmx-users] Does GROMACS supports ab initio molecular dynamics simulations?

[Justin Lemkul]

On 10/18/17 8:21 AM, lxj2586 wrote:
> Dear GMX Users,
>    
>   I would like to simulate the interactions between graphene oxide sheets and cations, which needs to consider the electronic behavior. Therefore, I plan to use ab initio MD (AIMD) simulations. Could anyone tell me whether GROMACS can do AIMD?
>    

It cannot. There is a QM/MM interface to QM codes, but it is not 
actively maintained and needs some work.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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