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
>
> ...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 } }
>
> :-) Lachele
>
> Dr. B. Lachele Foley
> Complex Carbohydrate Research Center
> The University of Georgia
> Athens, GA USA
> lfoley.uga.edu
> http://glycam.ccrc.uga.edu
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
>
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Received on Mon Mar 19 2012 - 21:00:03 PDT
