How to use COMPASS Force Field for adsorption of Inhibitor molecules On Iron Surface

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1

Hi everyone,

I need a help regarding How to use COMPASS force field for the adsorption of Any molecule (already known). I have my system ready with bcc iron surface, aqueous solution of NaCl with 100 ppm concentration of inhibitor molecule. I am looking for the adsorption behavior of inhibitor to protect iron against corrosion.

So anyone who knows how to do, please help me.

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For this kind of question, I recommend searching the literature for papers that study adsorption with MD and try their approach first. I found this paper with a Google search of COMPASS and adsorption: https://www.ncbi.nlm.nih.gov/pubmed/28558151.

I have not studied adsorption, but I feel like compute group/group might be helpful for you to measure the interaction between two groups of atoms/molecules.

Will