[gmx-users] semi-permeable wall in gromacs
gozdeeergin at gmail.com
Wed Mar 9 18:28:40 CET 2016
I would like to compute the osmotic pressure directly from all-atom MD simulations of concentrated aqueous solutions.
The basic idea is to introduce “virtual” walls to represent the effect of ideal semipermeable membranes, separating a high concentration region from a pure water region.
The walls keep the ions confined, but the water molecules are allowed to pass freely, permitting an equalization of their chemical potential throughout the entire system.
The mean force per unit area exerted on the ions by the virtual walls during the simulations can be directly related to the osmotic pressure.
My question is is there a way to introduce semi-permeable walls in GROMACS?
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