Dear community,
I am trying to simulate the coordination of cobalt chloride (CoCl2) precursor with a polymer ligand. Is there any suitable force field that I can choose for such an inorganic molecule compound? Thank you all for your advice.
With regards,
S. T.
You are not likely going to find an answer to this kind of question in a user forum for an MD simulation software unless you get extremely lucky and one of the people that are typically responding has practical experience in that area.
A better approach is to search the published literature for publications that have investigated similar compounds. Worst case, you will have to teach yourself how to parameterize those interactions yourself based on suitable approaches published for comparable compounds.
Hello Axel,
Thank you very much for answering my question. I might have to learn to do the parameterization for such a compound, due to limited literature out there.
With regards,
Shengjie