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said2018said2018 

Molecular Dynamic (MD) simulations of studied inhibitor for the iron corrosion with materials studio ?

Hi,
i working with Materials studio, I want use materials studio to do this work
" Molecular Dynamic (MD) simulations of studied inhibitor in this study have been carried out in a simulation box with periodic boundary conditions taking Materials Studio. The iron crystal was imported and cleaved along (110) plane and a slab of 5 Å was employed. The Fe (110) surface was relaxed by minimizing its energy with the help of smart minimizer method. Fe (110) surface was inflated to a (10 × 10) super cell in order to provide a large surface for the interaction of the acrylic acids. A vacuum slab with zero thickness was built. A supercell with a size of a=b=24.82Å c =25.14Å, consisting of 500 H2O and molecules of tested inhibitors was created. The simulation was carried out in a simulation box (24.82 × 24.82 × 35.69 Å3) using discover module with a time step of 1 fs and simulation time of 500 ps performed at 298 K, NVT ensemble, and COMPASS force field."
Could anybody help to do this study?
Best Answer chosen by said2018
reinierreinier
Hi said2018,

I am assuming the quote is from this paper: https://doi.org/10.1016/j.molliq.2017.08.048.

So I suggest just working through this, but use Forcite instead of Discover. There are a couple of tutorials on this topic as well.

Regards,
Reinier

All Answers

reinierreinier
Hi said2018,

I am assuming the quote is from this paper: https://doi.org/10.1016/j.molliq.2017.08.048.

So I suggest just working through this, but use Forcite instead of Discover. There are a couple of tutorials on this topic as well.

Regards,
Reinier
This was selected as the best answer
KSmithKSmith
Dear Reinier,

Could you please provide links to the tutorial you've mentioned?
said2018said2018
dear Reinier,
can you help me to find a tutorials? please 
reinierreinier
I was thinking of the Adsorption Locator tutorial "Modeling inhibitor adsorption onto a Pigment Red crystal face" and Forcite Plus tutorial "Finding low energy configurations of a molecule on a surface".
said2018said2018
thanks everybody answer me and comment in this statue, trying hepl me,
dear KUKURUKU,
my purpose is to know how a can performed this calcu thank you