Hello,

I am performing adsorption calculations using the Adsorption Locator module in BIOVIA Material Studio. The simulation system consists of an Al(111) surface, 278 water molecules, 5 acid molecules, and one organic molecule, with a 5×5 supercell and a maximum displacement of 12 Å. The COMPASS force field was applied

However, during the calculation, the following warning appears:

I am employing the Adsorption Locator module  to investigate the adsorption behavior of an organic compound on an aluminum (111) surface. The primary objective of this study is to identify the most stable adsorption configuration and to calculate the corresponding adsorption energy.

Could you please advise on the possible reasons for this issue and how it can be resolved?