[gmx-users] bug in aminoacids.c.tdb (gromos 54a7) ?

[Tsjerk Wassenaar]

Hi Facundo,

This is intended. The actual dihedral is a combination of two simpler types.

Cheers,

Tsjerk


On Tue, Dec 24, 2013 at 8:07 PM, fciocco <fciocco at gmail.com> wrote:

> Hi,
>
> I'm not sure if this is a bug, but I have noted that in aminoacids.c.tdb
> (gromos 54a7 FF) two different dihedrals are defined for the same set of
> atoms:
>
> for [ COO- ] C-termini:
>
> [ dihedrals ]
> N       CA      C       O2      gd_45
> N       CA      C       O2      gd_42
>
> and for [ COOH ]:
>
> [ dihedrals ]
> N       CA      C       O       gd_45
> N       CA      C       O       gd_42
> CA      C       O       HO      gd_12
>
> regards,
> Facundo
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.