[gmx-users] What if there are multi-definition of dihedrals?

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Jul 17 09:02:12 CEST 2007

Hi Wu Yanbin,

Multiple definitions are combined. (Isn't this in the manual?)


On 7/17/07, WU Yanbin <wuyb02 at gmail.com> wrote:
> Hi, All,
>   If there are multi-definitions of the same dihedral in topology file, how
> will gromacs treat it? Using the second one, or the addition of the two
> items?
>   The reason for my asking this is: a dihedral potential function like the
> following needs to be realized ,
>   V = sum(Cn*cos(phi)^n), n=1, 2, 3, 4, 5, 6.
>   But the RB function in gromacs is limited for n up to 5.
>   If multi-definition is considered as addition, the potential function can
> be splitted into two, one using RB function and the other using proper
> dihedral funciton with n=6.
>   If not, can anyone recommend one solution? Thanks.
> Yours Sincerely,
>         WU Yanbin
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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