[AMBER] Trajectory Smoothing

From: Ganesh Krishnan <hereisganesh.yahoo.com>
Date: Wed, 14 Apr 2010 19:23:15 -0700 (PDT)

I want to smooth a trajectory. I am using the ptraj runningaverage command for this.

I find that smoothing all the residues results in unwanted geometric distortions in a few residues. So I am looking at smoothing selected residues. How can I accomplish this?

Ganesh Krishnan
Materials Science & Engineering
North Carolina State University

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Received on Wed Apr 14 2010 - 19:30:03 PDT
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