Dear Amber friends,
I am also caring about this subject, with one addition: the number of
HBs of the protein with the WATs.
Best regards,
Jiapu
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of d90223013.ntu.edu.tw
Sent: Friday, 25 January 2008 12:08
To: amber.scripps.edu
Subject: AMBER: Number of Hydrogen Bonds?
Dear all,
Does anyone know how to calculate "the number of hydrogen bonds" vs.
"time" using ptraj ? As far as I know that ptraj is able to track the
interactions between a list of hydrogen bond "donors" and hydrogen
bond "acceptors" that the user specifies. However, it only reveals the
maximum occupancy and lifetimes of a particular H-bond related to the
time series when the option "series hbt" is added to the command line.
Thank you for your help!
Dr. Yi-Ming Cheng
========================
Department of Chemistry,
National Taiwan University
personal site: http://mx.nthu.edu.tw/~ymcheng/
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Received on Sun Jan 27 2008 - 06:07:23 PST
