Hi Dr. Pellegrino,
I’ve been experimenting with a simulation setup designed to replicate solvent permeation through a cross-linked polymer membrane, propelled by a graphene piston to simulate a filtration process. However, despite applying substantial force to the piston using either the pull module or the accelerate module, I’m not observing solvent permeation as anticipated. It seems that the solvent only manages to breach the membrane slightly before stalling out.
I suspect the issue may lie in the method of pressure application, but I’m unsure how to address it.
Based on the discussion, could I potentially resolve this by directly applying forces to the solvent using the pull or accelerate modules to simulate hydrostatic pressure? Alternatively, do you have any recommendations for refining this simulation within GROMACS without necessitating modifications to the source code? Any insights would be greatly appreciated!