Re: [AMBER-Developers] Dihedral Force Constants

From: B. Lachele Foley <>
Date: Thu, 10 Mar 2011 01:22:32 +0000


Can that please be a new bugfix? A user pointed it out to me. I'd rather say "please patch" than "ok, I'll make your files."

:-) Lachele

Dr. B. Lachele Foley
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA

From: Ross Walker []
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
> 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

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| | |
| Tel: +1 858 822 0854 | EMail:- |

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