[AMBER] Fwd: bondbydistance

From: Sourav Purohit <sour000.gmail.com>
Date: Mon, 6 Jan 2014 22:58:59 +0530

---------- Forwarded message ----------
From: Sourav Purohit <sour000.gmail.com>
Date: Mon, Jan 6, 2014 at 10:57 PM
Subject: bondbydistance
To: AMBER Mailing List <amber.ambermd.org>


I applied bondbydistance command to a molecule many times independently
with default cut-off value. In the first trial leap recognised 279 (111
H-H) potential bond pairs. In the second it recognised 277 (109 H-H) and in
the third trial it was 278 (110 H-H).
Shouldn't the number of potential bond pairs be the same in each trial for
the same molecule?
What may be the origin of this difference in the number of potential H-H
bonds for the same structure?
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Received on Mon Jan 06 2014 - 09:30:02 PST
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