期刊
MOLECULAR SIMULATION
卷 32, 期 2, 页码 117-123出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020600589684
关键词
COSMO; solvation model; periodic boundary conditions; density functional theory
The DMol(3) COSMO method is revisited and generalized for infinite polymer and surface models with periodic boundary conditions. The procedure works also for three dimensionally periodic solid models with internal surfaces. A new solvent accessible surface grid construction is presented, where the grid points and weights are a continuous function for all atomic geometries. The calculated solvation energy is also continuous by consequence, which is useful for all calculations which involve geometry changes of the atomic framework. The new method is tested with a few examples.
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