Ni(II) information

Aaron s_aarono at EDUSERV.ITS.UNIMELB.EDU.AU
Sun Mar 17 19:30:30 EST 1996


> 	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



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