Problems about the adsorped structure

Hi Qingwei,

Did you try running pure IL simulation in the NPT ensemble using Cassandra first? Just to make sure the MCF file is correct.

Also, can you explain how you converted your files from Gromacs to Cassandra? One thing I'm wondering about is where Gromacs defines the origin of the coordinates

I would make sure I get the same energies between Gromacs and Cassandra for the same configuration. Things that could go wrong in converting XYZ files would be differences in the coordinate origin, differences in using wrapped or unwrapped coordinates, maybe how atoms and molecules are output in the XYZ file, etc.