AMBER: need help to calculate IR spectra from amber trajectory

From: S.Sundar Raman <>
Date: Thu, 10 May 2007 23:23:16 +0530

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,
ph: 044-24411830
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Received on Sun May 13 2007 - 06:07:27 PDT
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