"Of course it is on purpose... There is no such thing as a bug in AMBER. They are just 'negative enhancements'."
We call these "misfeatures." Blame Volodymyr. See link below...
https://picasaweb.google.com/lachele/BitGnomes#5449385919577418770
"Jason and I have fixed this so the latest git tree should work properly."
Oh, thank you...
:-) 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: Ross Walker [ross.rosswalker.co.uk]
Sent: Wednesday, March 09, 2011 6:55 PM
To: 'AMBER Developers Mailing List'
Subject: Re: [AMBER-Developers] Dihedral Force Constants
> Sleap is printing only positive values for DIHEDRAL_FORCE_CONSTANT. In
> the Glycam force field, instead of phase shifts, we use positive and
negative
> force constants.
>
> Is that on purpose?
Of course it is on purpose... There is no such thing as a bug in AMBER. They
are just 'negative enhancements'.
Jason and I have fixed this so the latest git tree should work properly.
Essentially sleap was doing a global replace of '-' with ' ' on a line in
order to split the atom typing (CA-CA-CA-CA) into 4 elements = /fail.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------
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Received on Wed Mar 09 2011 - 17:30:02 PST
