Abstract:
A new approach (in the context of Monte Carlo method) to computer simulation of mesoscopic molecular aggregates is presented. It based on original parallel algorithm which allows Metropolis sampling routine for several (depending on number of available processors) particles simultaneously. A special software package was developed to study various properties of water molecules surrounding a biomolecule. FORTRAN77 operators and standard MPI calls were used. Several computer experiments were carried out using from 8 to 729 processors of MVS1000M supercomputer at Joint Supercomputer Center, Moscow.
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