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
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Received on Mon Mar 19 2012 - 18:30:04 PDT
