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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… Click to show full abstract
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.
Journal Title: Journal of chemical theory and computation
Year Published: 2018
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