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GRID nonbonding interactions

Fig. 2. Patches divide the simulation space into a regular grid of cubes, each larger than the nonbonded cutoff. Interactions between atoms belonging to neighboring patches are calculated by one of the patches which receives a positions message (p) and returns a force message (f). Shades of gray indicate processors to which patches are assigned. Fig. 2. Patches divide the simulation space into a regular grid of cubes, each larger than the nonbonded cutoff. Interactions between atoms belonging to neighboring patches are calculated by one of the patches which receives a positions message (p) and returns a force message (f). Shades of gray indicate processors to which patches are assigned.
Tel. 44-993-830385, fax 44-993-830966 Nonbonded force field probing for sites of interaction between small mole-cules/functional groups and 3D protein structures. GRIN helps create input. Output from GRID can be prepared in formats suitable for display in molecular modeling packages or for analysis in statistical programs VAX, Evans Sutherland, and UNIX workstations. [Pg.432]

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See also in sourсe #XX -- [ Pg.104 ]



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