[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    |
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