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.
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.