AMBER Archive (2007)

Subject: AMBER: need help to calculate IR spectra from amber trajectory

From: S.Sundar Raman (sundar02_at_gmail.com)
Date: Thu May 10 2007 - 12:53:16 CDT

dear amber friends,
i would like to calculate IR spectra for amide I using amber trajectory. i
simulated a peptide using sander in amber9. i would like to calculate the
N-H frequency for various amides present in my peptide. is it possible to
calculate using ptraj? please explain the procedure in detail. it will be a
great help for me and i am eagerly waiting for reply from amber groups.
 thank you 

-- 
S.Sundar Raman
Chemical Lab,
CLRI
Chennai-20
ph: 044-24411830

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