Publications (2)1.82 Total impact
Article: Solvation of large dipoles[show abstract] [hide abstract]
ABSTRACT: A model system consisting of one strongly polar molecule dissolved in a pool of 499 moderately polar particles was studied in a molecular dynamics experiment. A pair potential of Stockmayer type was used. The formation and persistence of specific features of dipole solvation were analysed in terms of collective dipole moments, pair-correlation functions and Voronoi polyhedra. The existence of specific solvation structures in the regions of high electric field obtained in the present study supports the concept of local solvation around polar groups in molecules.Molecular Physics 03/1978; 35(3):841-855. · 1.82 Impact Factor
[show abstract] [hide abstract]
ABSTRACT: The basic principles of a typical sequential Molecular Dynamics (MD) program suitable for the study of solvated biomolecules are described, the inherent parallelism of MD is analysed and strategies for parallelisation are developed. Due to separate treatment of computation and communication a high level of portability is achieved and both tasks can be optimized independently. It is found out that communication trees are highly efficient means for sending, receiving and gathering the computed data, especially for large processor numbers. A current implementation on a transputer system is presented. Due to the tight memory budget slight modifications are necessary. Nevertheless, we get excellent performance with an average degree of parallelization of 82%.Parallel Computing.