If you assume that the MSD is independent of the time origin you can try to
average of subtrajectories of sufficient length.
-----Original Message-----
From: amber-bounces.ambermd.org on behalf of Monika Sharma
Sent: Sat 2/27/2010 9:30 AM
To: AMBER Mailing List
Subject: Re: [AMBER] msd calculation using ptraj diffusion
Hello,
Thank you replying. I agree with you. Then how is it possible to get
diffusion coefficient values of individual ions from such simulation data.
Any other reasonable way?
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Received on Sat Feb 27 2010 - 05:30:03 PST
