[AMBER] MSD calculation

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Wed, 20 Dec 2023 15:59:58 +0530

Dear Experts,
I am trying to calculate mean square displacement using cpptraj. In the
input file ("mdin"), I set the iwrap=1 command. Is it mandatory to unwrap
the trajectory before analysis?
Again, is it mandatory to align the trajectory?

Thanking You

-- 
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Wed Dec 20 2023 - 03:00:03 PST