Reparametrisation of united-atom amine solvation in the GROMOS force field

ABSTRACT

New parameters for ammonia, mono-, di- and trimethylated amine compatible with GROMOS force fields are presented. A directed search in parameter space by steepest descent minimisation led to an optimised charge set with good agreement to experimental data on absolute and relative free energies of solvation in water, chloroform and carbon tetrachloride. The final model is characterised in terms of structural and dynamic properties.

KEYWORDS:

• Amines
• force field parameters
• free energy
• MD simulation
• GROMOS

Acknowledgments

The authors congratulate Professor Johann Fischer on the occasion of his 75th birthday. He was the first to introduce molecular simulations to the University of Natural Resources and Life Sciences in Vienna and we thank him for initiating the efforts to establish the Institute of Molecular Modeling and Simulation at this university.

Additional information

Funding

This work was supported by the Vienna Science and Technology Fund (WWTF) [grant number LS08-QM03].