VMD-L Mailing List

From: Jun Zhao (jz40_at_zips.uakron.edu)
Date: Sat Jan 01 2011 - 15:12:48 CST

Dear Sir/Madam,

I have simulated several protein systems using CHARMM MD (with psf).
And I want to get IR spetra from MD trajectory.
However, when I try to calclate amide I band data selecting "backbone and
name NH",
it said "insufficent charges to form a dipoe". I have already the psf data
with charges data.
What can I do? 

-- 
Jun Zhao
PhD 2009 Chemical Engineering
Room 301, Whitby House
University of Akron