[gmx-users] gromacs simulation of small molecules diffusion through lipid

[Dr. WU HengAn]

Dear ALL,

I am doing a preliminary simulation of small molecules
(such as benzene)through lipid bi-layer (such as DMPC or DPPC).
For someone has done it, maybe it is easy.
But I am a beginner, and my major is M.E., so I found it a little
difficult.
First I even do not know the 3-D molecular structure of the lipid,
even of the benzene.

I have done some MD simulations of metals, but I find it is much
different.

Can some help me about abvoe problems?
If you have done such simulations, could you please kindly send
the needed input files to me?

Thanks and best regards,

wu