Converting the file format: md2axsf

In molecular dynamics simulations or geometry optimization, 'System.Name.md' is generated to save a series of structural change. Although 'System.Name.md' being the xyz format can be read in [152,151] and XCrySDen [105], the copied cell in periodic systems cannot be displayed in XCrySDen. For such a purpose, a small post processing code is available to convert the format from 'xyz' to 'axsf'. The first step to do that is to compile 'md2axsf.c' as

    % gcc md2axsf.c -lm -o md2axsf
  

Then, you can convert a 'System.Name.md' file as

    % ./md2axsf System.Name.md System.Name.axsf
  

The 'System.Name.axsf' file can be analyzed by using XCrySDen and other software.