Re: [AMBER] Hbond Difference For Ambertools 12 and 14, or bug

From: David A Case <>
Date: Mon, 22 Sep 2014 21:30:29 -0400

On Tue, Sep 23, 2014, wrote:
> One thing that is puzzling is that from basic chemistry,a H only has
> one hbond, which is why i think that a fraction of 2.5900 for the
> TYR_44.HH is high, or unless i have made a mistake in the command.
> SolventAcc TYR_44.HH_751 TYR_44.OH_750
> 19425 2.5900 3.0736 152.8013

I'll let Dan or others comment on the exact numbers, but it's best not to
rely (too much) on what people put in emails. Make a *short* trajectory
(5 or 10 frames), where you can calculate everything by hand, and make
sure that you can convince yourself that you understand exactly what
is being printed out. (Studying the code is another good idea). It's
all too easy for one person's "English language explanation" to be
mis-understood or mis-interpreted by someone else.


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Received on Mon Sep 22 2014 - 19:00:02 PDT
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