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I would like to model an ethylene glycol molecule (as a solvent) in the
structure I am refining. Is this molecule in the library of the CCP4? I
would like to know the 2 or 3 letter code of this molecule if there is
any. (as in PO4 for phosphate, ACT for acetate etc.) In general, where
should I look for the library of existing solvent molecules?
Here's one way:
CCP4i -> Refinement -> Monomer Library Sketcher -> File -> Read File ->
Load Monomer from Library
Apply search filter "GLYCOL" (or whatever). Press return in that
entry. Use your chemistry skills to select the
right glycol.
Paul.
