2 research outputs found
Non-conformal coarse-grained potentials for water
Water is a notoriously difficult substance to model both accurately and
efficiently. Here, we focus on descriptions with a single coarse-grained
particle per molecule using the so-called Approximate Non-Conformal (ANC) and
generalized Stockmayer potentials as the starting points. They are fitted using
the radial density function and the density of the atomistic SPC/E model by
downhill simplex optimization. We compare the results with monatomic water
(mW), ELBA, as well as with direct Iterative Boltzmann Inversion (IBI) of
SPC/E. The results show that symmetrical potentials result in non-transferable
models, that is, they need to be reparametrized for new state-points. This
indicates that transferability may require more complex models. Furthermore,
the results also show that the addition of a point dipole is not sufficient to
make the potentials accurate and transferable to different temperatures (300
K-500 K) and pressures without an appropriate choice of properties as targets
during model optimization