[gmx-users] Zinc Oxide Simulation

[SAPNA BORAH]

Hi!

We are working with ZnO nanoparticle structures generated from Virtual
NanoLab Software, using the Wulff constructor.

We are using gromos54a7ff for the simulation, and introduced ZnO parameters
from literature.
Partial charges for Zn= 1.026. For O= -1.026.
(Surface Science 602 (2008) 1020–1031)

Apart from this, the gromosff has default non bonded parameters for Zn2+
and O.

No information of ZnO bonded has been included, considering it to be ionic.

The simulations have been run without any errors. However, we are doubtful
about the charges and the usage of Zn2+.

Any suggestion regarding this procedure would be appreciated. Thanks in
advance.

Sapna.
Cheers.


Sapna Mayuri Borah
c/o Dr. A. N. Jha
Research student
Tezpur University,
India