Software Improvement for Analysis and Compact Storage of Molecular Dynamics Trajectory Files Transferable between SGI and Windows Platforms
Compatibility issues between computer platforms are causing limitations for the analysis of data generated in molecular dynamics (MD) computer simulations. This problem occurs because data generation is often performed on a computer hardware platform that is not necessarily the most convenient one to use for the post-production analysis and data visualization. However, if a more transferable way to analyze MD trajectories is developed; then opportunities to develop more sophisticated data analysis tools would increase. This was accomplished by using WS_FTP to transfer the trajectory file from a SGI computer to a Windows computer. The code written in FORTRAN was then modified where the input file was read. The modification needed was to convert the binary file to Big-endian encoding to allow the Windows computer to read the file. The structure of the trajectory file in a Windows computer is almost the same as the one in the SGI. The only difference is the sequence in which the arrays are read. Based on the simplicity to transfer and write the code to read the file, this method is the best choice for a researching team to do post-production analysis and data visualization that have a limited amount of SGI computers.
School:
Cochise College
Department:
Computer Science
Research Advisor:
Andrey Kalinichev
Department of Research Advisor:
Chemical Physics
Year of Publication:
2006