Publication Details

Glaettli, A., Oostenbrink, C., Daura, X., Geerke, D., Yu, H. & van Gunsteren, W. (2004). On the transferability of the SPCAL water model to biomolecular simulation. Brazilian Journal of Physics, 34 (1), 116-125.


We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, in binary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in order to test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set of representative compounds were computed. The results are compared to those for the well established SPC water model, which is generally used as a solvent model in conjunction with the GROMOS force field already for more than two decades. It turns out that as a pure liquid and in binary mixtures with DMSO the SPC/L model outperforms SPC, whereas as solvent in combination with the GROMOS force field both models perform equally well.