[gmx-users] #define gi_2 ; tetrahedral centres

[Tsjerk Wassenaar]

Hi

On Sun, Sep 28, 2008 at 6:39 ALin,

That's not really necessary, the tetrahedral geometry is kept by the
angles. It only needs to be imposed in the case of a CHXYZ group with
united atoms.

Cheers,

Tsjerk


M, Chih-Ying Lin <chihying2008 at gmail.com> wrote:
>
> Hi
>
> I found this improper dihedral angle type
>
> #define gi_2      35.26439   334.84617
> ; tetrahedral centres   80
>
> for -N-(CH3)3-  group
>
> and in my .top file
>
> [dihedrals]
>
> ; ai     aj     ak      al           funct
>
>   N      CH3    CH3     CH3    2     gi_2
>
> Is this right?
>
> Thank you
>
> Lin
>
>
>
>
>
>
>
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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
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