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