Efficient Osmotic Pressure Calculations Using Coarse-Grained Molecular Simulations.

Osmotic pressure data is increasingly used to parametrize all-atom simulation Force Fields (FFs), leading to large computational cost for larger molecules. Here, we show that the osmotic pressure can be calculated precisely using transferable coarse-grained FFs obtained from short atomistic simulations using an inhomogeneously regularized coarse-graining procedure. This is demonstrated for carbohydrates, where compared to the equivalent atomistic system, an increase of the computational efficiency by a factor of ≈500 is achieved.