[gmx-users] Sulfonate angles

[Robert d'Rozario]

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