SIMLYS - A SOFTWARE PACKAGE FOR TRAJECTORY ANALYSIS OF MOLECULAR-DYNAMICS SIMULATIONS

SIMLYS is a tool to aid in the analysis of molecular dynamics, Monte Carlo and other simulations. Its purpose is twofold: it is a system performing the actual analysis and it serves as a shell to integrate new analysis functions. SIMLYS allows one to analyse the results from various simulations, as for example from proteins or polymers, by using the trajectories. The program is separated into modules performing the input/output, building the interface to the user, preparing the coordinates and performing the calculations. The modular arrangement allows the user to read the coordinates from various simulation systems, to extend the available commands, to select atoms or steps for different classes of molecules and to add any supplementary analysis function. A preprocessor program provides function to adapt the program to the current machine or to modify the modules.