ADL: Solvation Parameters

Paul J Shrimpton p.shrimpton at
Thu Sep 9 02:01:17 PDT 2004


I want to include non-protein residues in my receptor, I realise they 
 should be included with polar hydrogens only and appropiate united atom 
charges but my question is do I need to add solvation parameters for the 
atoms in my extra residues?? If so how is the best way to obtain the 
values I will need as addsol or the add solvation params in adt only 
recognise "standard" protein residues??

Thanks in advance,


Paul Shrimpton

Structural Bioinformatics Group
Biochemistry Building
Department of Biological Sciences
Imperial College
London SW7 2AY, U.K.

Tel: +44 (0)20 7594 5762 

e-mail: p.shrimpton at

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