[gmx-developers] Re: [gmx-users] A likely problem with ffgmx2.rtp

[Anton Feenstra]

Ivano Eberini wrote:
> 
> Dear all,
> while I was trying to understand the score for my dihedral problem, I
> realized a probelm with the GROMACS ff, specifically in the ffgmx2.rtp
> file (GLUH topology). The beta carbon seems to have too many bonds (5).
> The bond tagged with *** should be CA C and not CB C. Impropers seems to
> be OK. I hope I am not mistaken.
[..snip..]
>      CB     C                   (2)***

<apologize>
It seems that you are absolutely correct. And, worse, from the CVS
history I can trace it back to 1997. Worse still, using the SCCS
history (which we used till 1997), I can trace it back even to 1995!
Apparently, the ffgmx2 forcefield is not used very often, and probably 
never before with the GLUH residue... (I hope :-? ).
</apologize>

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "I'm An Oakman" (Pulp Fiction)                            |
|________|___________________________________________________________|