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

Justin Lemkul jalemkul at vt.edu
Wed Oct 18 14:25:22 CEST 2017

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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