[gmx-users] Sulfonate angles

[Robert d'Rozario]

Hi Lars,

Cheers for the reply.  Was looking for the code which represents the bond
angles- otherwise, yes I'll put in the angles from PRODRG.

Cheers for getting back to me

Rob

On Fri, 27 Oct 2006, Lars Schaefer wrote:

> Hi Robert,
> you might want to try out the PRODRG web server
>
> http://davapc1.bioch.dundee.ac.uk/programs/*prodrg
>
> Lars
> *
> Robert d'Rozario wrote:
>
> >Hi I was wondering if someone could help me :)
> >
> >I have searched for the angles and the dihedral angles of a sulfonate
> >group attached to a CH2-CH3 group.  My molecule looks like:
> >
> >
> >     O
> >     "
> >(-)O-S-O-CH2-CH3
> >     "
> >     O
> >
> >I need to know the S-O-CH2 angle and alos the (-)O-S-O-CH2 dihedral
> >angle.  Also if someone could adivise which gromacs code to use that
> >would be more than helpfull.  I have looked through the 53A5/6 paper and
> >have not found the answer in there so any repsonse would be great!
> >
> >Thanks
> >
> >Rob
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