The quest for self-consistency in hydrogen bond definitions.

Area of Science:

• Computational chemistry
• Molecular dynamics simulations
• Physical chemistry

Background:

• Numerous definitions for hydrogen bonds have been proposed based on classical computer simulations.
• Validating the self-consistency of these definitions across various conditions is crucial for accurate molecular modeling.

Purpose of the Study:

• To comparatively study six common hydrogen-bond definitions.
• To assess their consistency across a range of temperatures (220 K to 400 K) and six classical water models.

Main Methods:

• Utilized classical computer simulations.
• Performed comparative analysis of six distinct hydrogen-bond definitions.
• Investigated behavior across temperatures from 220 K to 400 K.
• Employed six different classical water models.

Main Results:

• A generally weak agreement was observed among the hydrogen-bond definitions within the investigated temperature range.
• The choice of cutoff values for geometrically based definitions is dependent on both temperature and the specific water model used.
• Significant discrepancies were noted between recently introduced definitions and conventional methods.

Conclusions:

• The study highlights the lack of a universally applicable method for characterizing hydrogen bonds in classical molecular systems.
• Developing specific cutoff values for each temperature and water model combination is necessary for accurate analysis.
• There is a clear need for a more universal and consistent approach to defining hydrogen bonds in simulations.