(*^ ::[ frontEndVersion = "NeXT Mathematica Notebook Front End Version 2.1"; next21StandardFontEncoding; paletteColors = 128; automaticGrouping; currentKernel; fontset = title, inactive, noPageBreakBelow, noPageBreakInGroup, nohscroll, preserveAspect, groupLikeTitle, center, M7, bold, L1, e8, 24, "Times"; ; fontset = subtitle, inactive, noPageBreakBelow, noPageBreakInGroup, nohscroll, preserveAspect, groupLikeTitle, center, M7, bold, L1, e6, 18, "Times"; ; fontset = subsubtitle, inactive, noPageBreakBelow, noPageBreakInGroup, nohscroll, preserveAspect, groupLikeTitle, center, M7, italic, L1, e6, 14, "Times"; ; fontset = section, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeSection, grayBox, M22, bold, L1, a20, 18, "Times"; ; fontset = subsection, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeSection, blackBox, M19, bold, L1, a15, 14, "Times"; ; fontset = subsubsection, inactive, noPageBreakBelow, nohscroll, preserveAspect, groupLikeSection, whiteBox, M18, bold, L1, a12, 12, "Times"; ; fontset = text, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = smalltext, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 10, "Times"; ; fontset = input, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeInput, M42, N23, bold, L1, 12, "Courier"; ; fontset = output, output, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L-5, 12, "Courier"; ; fontset = message, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L1, 12, "Courier"; ; fontset = print, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L1, 12, "Courier"; ; fontset = info, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeOutput, M42, N23, L1, 12, "Courier"; ; fontset = postscript, PostScript, formatAsPostScript, output, inactive, noPageBreakInGroup, nowordwrap, preserveAspect, groupLikeGraphics, M7, l34, w282, h287, L1, 12, "Courier"; ; fontset = name, inactive, noPageBreakInGroup, nohscroll, preserveAspect, M7, italic, B65535, L1, 10, "Times"; ; fontset = header, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, italic, L1, 12, "Times"; ; fontset = Left Header, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, italic, L1, 12, "Times"; ; fontset = footer, inactive, nohscroll, noKeepOnOnePage, preserveAspect, center, M7, italic, L1, 12, "Times"; ; fontset = Left Footer, inactive, nohscroll, noKeepOnOnePage, preserveAspect, center, M7, italic, L1, 12, "Times"; ; fontset = help, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = clipboard, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = completions, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12, "Courier"; ; fontset = special1, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = special2, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = special3, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = special4, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; fontset = special5, inactive, nohscroll, noKeepOnOnePage, preserveAspect, M7, L1, 12; ] :[font = title; inactive; preserveAspect; startGroup; ] Animation of the NaCl Crystal Resutling from Molecular Dynamics Calculations :[font = subsubtitle; inactive; preserveAspect; ] Authors: K. Nishidate, Y. Fujimura*, K. Nishikawa, M. Suhara Department of Chemistry, Faculty of Science, Kanazawa University, Kanazawa, 920, Japan * Addison-Wesley Publishing Company Japan Copyright 1992 Permission is granted to modify and/or make copies of this package(CrystalsMotion) for any purpose other than direct profit, or as part of a commercial product, provided this copyright notice is left intact and incorporated in the modified version. ;[s] 2:0,0;199,1;466,-1; 2:1,13,10,Times,2,14,0,0,0;1,11,8,Times,0,12,0,0,0; :[font = subsection; inactive; preserveAspect; grayDot; startGroup; ] Overview ;[s] 1:0,0;8,-1; 1:1,17,13,Times,3,19,0,0,0; :[font = text; inactive; preserveAspect; fontSize = 14; fontName = "Times"; ] Mathematica gives us a very useful and simple way to visualize Molecular Dynamics (MD) simulations. Mathematica is used to animate the motion of ions from the results of MD calculations produced by the ANRZR2 and MXDORTO programs, written by K. Nishidate and K. Kawamura respectively. These Notebooks allow us to "look" at the dynamic motion of ions within a crystal from the results of MD calculation. There are many advantages to using Mathematica to analyze the MD simlation. For example, we can easily to view not only the animation of crystals, but also the graphics of trajectory of atoms over the MD simulation. 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