VMD-L Mailing List

From: Cesar Luis Avila (cavila_at_fbqf.unt.edu.ar)
Date: Fri Oct 19 2007 - 10:08:45 CDT

Dear all,
I have a complex system composed of protein + membrane patch which I
have simulated. I would like to extract IR spectra from the simulation.
I would like to use "IR Spectra calculation" plugin. Are there any
tutorials on how to correctly use it? Any related publications? Some
advice or technical tips? I have saved frames every 2 ps, but I suppose
I should have it at least every fs. How many frames would I need to analyze?
Thanks for any help.
Regards
Cesar