mdsimulation

所属分类:书籍源码
开发工具:Fortran
文件大小:106KB
下载次数:21
上传日期:2009-08-06 11:52:01
上 传 者wxymax
说明:  CRYSTAL_COORDINATES是一个FORTRAN90程序,使用双精度运算,它产生,一套4 * NX的*NY*NZ 的坐标,分在一个长方形块NX*NY*NZ单元内。 用户可以指定单元的宽度,每一个点的最大的随机位移。 坐标数据写入到一个文件,可用于可视化,或更可能作为初始条件的坐标分子在分子动力学模拟。
(CRYSTAL_COORDINATES is a FORTRAN90 program, using double precision arithmetic, which generates the coordinates of a set of 4* NX* NY* NZ points in a rectangular block of NX* NY* NZ cells, with face-centered cubic symmetry. The user is allowed to specify the width of a cell, and the maximum magnitude of a random displacement of each point. The coordinate data is written to a file that can be used for visualization, or more likely as the initial condition for the coordinates of molecules in a molecular dynamics simulation. )

文件列表:
molecular dynamics simulation\crystal_10_10_10.txt (280080, 2009-08-06)
molecular dynamics simulation\crystal_10_10_10_input.txt (38, 2009-08-06)
molecular dynamics simulation\crystal_10_10_10_output.txt (1373, 2009-08-06)
molecular dynamics simulation\crystal_coordinates.csh (439, 2009-08-06)
molecular dynamics simulation\crystal_coordinates.f90 (14064, 2009-08-06)
molecular dynamics simulation\Read ME.txt (944, 2009-08-06)
molecular dynamics simulation (0, 2009-08-06)

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