CONSTRUCTION OF THE ADAPTIVELY TRIANGULATED SMOOTH MOLECULAR SURFACE: PROGRAM TAGSS

Article Name:		CONSTRUCTION OF THE ADAPTIVELY TRIANGULATED SMOOTH MOLECULAR SURFACE: PROGRAM TAGSS
Authors:		S. Zhabin (Russia), V. Sulimov (Russia)
Address:		S. Zhabin delafrog@gmail.com Research Computing Center, M.V, Lomonocov Mocsow State University, Russia V. Sulimov Dimonta, Ltd, Russia, Moscow
Abstract:		Algorithms of triangulated solvent excluded and solvent accessible molecular surfaces construction realized in program TAGSS (Triangulated Adapted Grid of Smooth Surface) are described. The conflict free abilities of secondary rolling used for smoothing intersections and breaks of SES surface are discussed. The algorithm of triangulating mesh generation by method of step-by-step adding triangles is described. This algorithm is based on the procedure of an arbitrary point from volume to surface projection. The advantage features of resulting surfaces are their smooth, regular and adaptive triangulate mesh. The surface does not come to itself nearer than a fixed minimal distance. The triangulation mesh generally consists of near-equilateral triangles. The program provides an opportunity for adaptive mesh construction using control of mesh step in the process of triangulation. The program can be used both for visualization of molecules and for solving some molecular modeling problems defined on the molecular surface.
Language:		Russian

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