[gmx-users] What if there are multi-definition of dihedrals?
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
> 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
3584 CH Utrecht
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