ADL: atomic solvation parameter

Raul Araya arayasecchi at
Thu Oct 25 09:49:14 PDT 2007

Dear AD4 users:

I am trying to set, find or calculate the paramerters needed to include Cu
in AD4 for some docking calculations, but so far it has been quite difficult
to find information and/or references on how to do it. For example, Im
looking for any information or reference about the atomic solvation
parameter (ASP) for Cu(II) but the only thing I have found regards the ASP
of proteins or aminoacids, but nothing about metals or Cu. I wanto to know
if any one knows about how the ASP for the other metals or ions already
inside AD4 where calculated or obtanied, is there any reference that may be
usefull for me? Please help.
I must say that the AD web site is quite informative about how to set up
parameters for new atoms in AD4 but lacks details that are fundamental like
references on how the parameters already in use in AD4 where obtained,
because that could really make things easier for  the people who want to add
new atoms for AD calculations.

Raúl Araya-Secchi
Molecular Graphics Unit
Faculty of Chemical and Farmaceutical Sciences
Universidad de Chile
Santiago Chile

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