On the compatibility of polarisable and non-polarisable models for liquid water

Abstract

The properties of water at physiological conditions can be modelled at different levels of resolution: (1) sub-atomic models that take into account electronic degrees of freedom, (2) atomic models that only account for atomic degrees of freedom and (3) supra-molecular models that only involve some supra-molecular degrees of freedom. To enhance the computational efficiency of molecular simulation, models at different levels of resolution should be simultaneously usable for different parts of a system for which the level of detail of interest is different. This requires these different types of models to be compatible with each other. In the present study, the compatibility of two polarisable models for liquid water, COS/G2 and COS/D, with a non-polarisable model for liquid water, SPC, is investigated. It is shown that these models are compatible. The polarisable models can thus be used to solvate biomolecules described by a biomolecular force field that is compatible with the SPC water model.

Keywords:

• computer simulation
• liquid water
• mixture
• polarisation

Additional information

Funding

This work was financially supported by the National Center of Competence in Research (NCCR) in Structural Biology and the Swiss National Science Foundation [grant number 200020-137827]; the European Research Council [grant number 228076].