Yeah... sorry for the extraneous email. Was tired.
It's definitely something about "source leaprc.ff12SB" because if I "source leaprc.ff99SB", it works fine. And, if I hadn't been so tired, I would have tested that first.
:-) Lachele
Dr. B. Lachele Foley
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA
lfoley.uga.edu
http://glycam.ccrc.uga.edu
________________________________________
From: Scott Brozell [sbrozell.rci.rutgers.edu]
Sent: Tuesday, March 20, 2012 4:15 AM
To: AMBER Developers Mailing List
Subject: Re: [AMBER-Developers] leap's impose behavior changed in past month
Danger, Will Robinson! Danger !
(aka, take a rest am-dev police, seriously off topic post,
yeah thats right, i just cluttered your inbox).
Klaxon
Lachele, Lachele u r 1 slick chick
and i aint talking 1.5 quick tricks:
leopard == tui
On Mon, Mar 19, 2012 at 11:41:29PM -0400, B. Lachele Foley wrote:
> PS: I sent this *before* reading today's xkcd. :-)
>
> Love coincidence. And leopards, particularly when they're clean, fast, and click at the right volume.
>
> Sent from my iPhone
>
> On Mar 19, 2012, at 9:19 PM, "B. Lachele Foley" <lfoley.uga.edu> wrote:
>
> > s/ N C CA O / N CA C O
Klaxoff
> >
> > ...or any reasonable variant. But, impose always was silent (on purpose, I think), if you asked for an angle it couldn't set.
> >
> > :-) Lachele
> >
> > Dr. B. Lachele Foley
> > Complex Carbohydrate Research Center
> > The University of Georgia
> > Athens, GA USA
> > lfoley.uga.edu
> > http://glycam.ccrc.uga.edu
> >
> > ________________________________________
> > From: B. Lachele Foley [lfoley.uga.edu]
> > Sent: Monday, March 19, 2012 9:08 PM
> > To: amber-developers.ambermd.org
> > Subject: [AMBER-Developers] leap's impose behavior changed in past month
> >
> > The behavior of the impose command has changed since Feb 6. I don't pretend to be a biochemist, but I think the behavior as of the 6th was better.
> >
> > As of a git pull from Feb 6, the following worked:
> >
> > impose m3 { 1 2 3 4 5 } { { N CA C N 90.0 } }
> >
> > Now, it doesn't. I've tried a number of variants in terms of angle and atoms. I've tried backwards and forwards. Is this desired behavior? I can set equivalent-ish angles in carbohydrate builds.
> >
> > The current complaint is:
> >
> > impose: Illegal angle internal definition
> >
> > In better news, the leap tests I finally made are working fine.
> >
> > Sample leap input:
> >
> > source leaprc.ff12SB
> > m6 = sequence { NALA ALA ALA CALA }
> > impose m6 { 1 2 3 4 } { { N C CA O 120.0 } }
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Received on Tue Mar 20 2012 - 07:00:03 PDT
