Re: amber-developers: Extra Points Calculation

From: Robert Duke <>
Date: Mon, 10 Nov 2008 18:04:36 -0500

Hi Volodymyr -
What's the intent? In a quick glance it just looks like you recognize both
'lp' and 'ep', but I really didn't want to creep through this diff in
detail. The reason I ask is that if there are any significant
changes/extensions to extra points code, I may eventually have to add the
changes to pmemd. BUT the pmemd implementation of extra points is very very
different (but functionally the same), so the changes are not always so
simple, and it would be possible, with significant changes, to introduce a
situation where good performance cannot be attained. Also please note that
Tom Darden's extra points initialization code is a bit mystical, and
therefore dangerous to dink with (there is a convoluted history behind
Regards - Bob
----- Original Message -----
From: "Volodymyr Babin" <>
To: <>
Sent: Monday, November 10, 2008 5:16 PM
Subject: Re: amber-developers: Extra Points Calculation

> Hi All,
> please see the patch for cvs sander attached. Does it
> look harmless enough to be committed?
> With kind regards,
> Volodymyr
Received on Fri Dec 05 2008 - 14:18:31 PST
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