A one-site polarizable model for liquid chloroform: COS/C

作者：Lin Zhixiong; Kunz Anna Pitschna; van Gunsteren Wilfred F^*

来源：Molecular Physics, 2010, 108(13): 1749-1757.

DOI：10.1080/00268976.2010.489527

• molecular dynamics
• chloroform
• liquid model
• polarizable force field
• charge-on-spring

A one-site polarizable liquid chloroform model based on the charge-on-spring method is presented. It consists of five van der Waals sites and point charges, with one polarizable center on the carbon atom. The partial charges were adjusted to fit the gas-phase dipole moment of chloroform, and the Lennard-Jones parameters were varied to reproduce the density and the heat of vapourization of liquid chloroform. In this way, a simple polarizable model for liquid chloroform was obtained that correctly describes a variety of its thermodynamic, dynamic and dielectric properties, while the computational costs are only a factor of 2 higher than for a similar non-polarizable chloroform model. The model is simpler than two previously developed polarizable chloroform models, with four or five polarizable sites. The developed COS/C model is expected to show realistic behaviour of chloroform molecules in response to changes in electric field strength or the dielectric environment and should be applicable in simulations of biomolecules in conjunction with the GROMOS biomolecular force field.

• 出版日期2010
• 单位中国科学技术大学