Anson Thomas

Dear experts, I am trying to find out the number of molecules that must be added water molecules to my simulation box (of goethite, an oxide of iron) as done in the following papers (https://doi.org/10.1088/1361-648x/aa7e4f and https://doi.org/10.1088/0953-8984/24/12/124105) Since I am totally new to the field, I started with the example "Grand_Canonical_Ensemble/Walt2001_Nanotube". I modified the input according to my system, and used towhee_coords file to give the coordinates. I wanted to use the...