[gmx-users] Simulation of chromatographic column

[Sivamoke Dissook]

I am new to the MD but I can see its potential, the real system that i wanted to simulate is the LC and GC chromatography column(https://phenomenex.blob.core.windows.net/images/fa21215c-9e16-43ac-98a0-43297c3d8cb4.jpg <https://phenomenex.blob.core.windows.net/images/fa21215c-9e16-43ac-98a0-43297c3d8cb4.jpg>) to study the effect of mobile phase, pressure, temperature, stationary phase molecular structure on the retention time and separation of the compound (normally biological metabolite like amino acid, glucose, lipid, etc). How would I get started, could you help me about the general step like what are the component required, recommended books, how to determine an appropriate force field, how large the simulated universe should be etc.

Thank you very much
Sivamoke Dissook

Fukusaki Laboratory

Department of Biotechnology

Division of Advanced Science and Biotechnology

Graduate School of Engineering

Osaka University