[ccp4bb]: pi-cation interaction in Refmac

[Cristy Nonato <mcn22@cornell.edu>]

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Dear CCP4bb members

        I am refining a protein-ligand complex where the main
interactions
between those are hydrophobic and a cation-pi interaction between a
nitrogen and a Phe ring.
        
        I used MAKEDICT to create a dictionary for my ligand, but
because of
the cation-pi interaction, REFMAC pushes protein and ligand apart.

        Is there any way to turn off the energy terms only for my 
ligand or it would be better to add the cation-pi interaction into the
dictionary, if so, how do I do that?

        Thanks all


        Cristy


        *******************************
        Maria Cristina Nonato, PhD
        Chemistry and Chemical Biology
        Cornell University
        mcn22@cornell.edu
        phone:+1.607.255.6145
        *******************************