> I am studying the complexation of a peptide with nickel Ni(II).
>Is there anybody who knows the Van der Waals radius of Ni(II).
>I need to introduce this data to calculate (embed-dgsa) my structures.
>Ni(II) is binding 4 nitrogens (1sp3 and 3 sp2) in a square-planar
>conformation.
You will need these parameters for X-PLOR:
! eps sigma eps(1:4) sigma(1:4)
! (kcal/mol) (A)
! ---------------------------------------
NONBonded NI .0500 1.782 .0500 1.782
These parameters can be found in:
http://xplor.csb.yale.edu/tutorial/toppar/parameter.elements
Perhaps this is one for the FAQ?
Hope this helps,
Aaron
