AMBER Archive (2003)

Subject: AMBER: question to calculate diffusion coefficient under periodic boundary conditions.

From: Margaret S. Cheung (mscheung_at_ipst.umd.edu)
Date: Tue Aug 12 2003 - 13:56:47 CDT

Dear amber users and developers,

I was wondering if anyone is willing to share how to get the diffusion
coefficient of particles when the periodic boundary conditions are
included.
PS. I am not able to simulate my system without a periodic
boundary box; therefore, I am not able to use the einstein relation to
obtain the diffusion coefficient. Thank you! 

-- 
Sincerely,
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Margaret S. Cheung,  Ph. D.    |  IPST UMCP Tel: (301)405-7568
Postdoctoral Fellow            |  IPST UMCP Fax: (301)314-9404
IPST  Room 2116                |  NCBI NIH  Tel: (301)402-9527
University of Maryland         |  http://glue.umd.edu/~mscheung
College Park, MD 20742-2431    |  email: mscheung_at_ipst.umd.edu
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