next up previous contents
Next: Parameters Up: Pass-Band Filtered Trajectory Previous: Pass-Band Filtered Trajectory   Contents


Theory and implementation

It is often of interest to restrict attention to motions in a specific frequency interval, both for quantitative analysis and for visualization by animated display. This is particularly useful to study low-frequency motions without being distracted by the high frequency "noise". nMOLDYN can create Pass-Band Filtered Trajectory (PBFT) by applying a frequency pass-band filter to the atomic trajectories, either on the whole system or on an user-defined subset. The result is stored in a new trajectory file that contains only motions in the chosen interval. Frequency filtering uses a straightforward algorithm: This corresponds to applying a rectangular window in the frequency domain.



pellegrini eric 2009-10-06