From: Dive, Aniruddha Mukund (
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

PhD student

School of Mechanical and Materials Engg.

Washington State University