VMD-L Mailing List
From: Dive, Aniruddha Mukund (aniruddha.dive_at_wsu.edu)
Date: Thu Dec 03 2015 - 20:39:11 CST
I want to calculate IR Spectral density for a polysulfide molecule using the IR Spectral density tool. I have the psf file which describes the position and partial charges of the atoms. Also I have a .xyz trajectory fiel from lammps MD simulations at a certain temperature. How do I calculate the IR spectal density using the tool. I have tried a lot of times by loading the trajectory file but it gives me and error "Insufficient charges "
Kindly help me with this problem.
Thanks in advance
Aniruddha M Dive
School of Mechanical and Materials Engg.
Washington State University