Re: [AMBER] NMR order parameters from MD trajectories

From: George M. Giambasu <giambasu.gmail.com>
Date: Wed, 27 Mar 2019 22:36:50 -0400

Try the timecorr command in cpptraj which can compute time auto- and
cross-correlation functions of bond vectors (along which NMR dipolar
tensors are usually aligned). The Legendre polynomial order should be 2.

Then, the time correlation functions can be fitted separately with your
favorite Lipari-Szabo model (simple or extended) - this will give you an
estimated of the S^2 order parameter.


George 

-- 
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Dr. George M. Giambasu, Ph.D.
giambasu.gmail.com
rci.rutgers.edu/~giambasu
Cell: 1-612-644-8285
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Received on Wed Mar 27 2019 - 20:00:03 PDT
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