On Mon, Jun 23, 2008, xiaonan zhang wrote:
> However, I am still nervous about the validity of the atom types and
> bond order assigned to the inhibitor.
> the prepin file have the atom types for every atom, but unfortunately I
> cannot understand it because there
> are no description about the naming conventions of these atom types in the
> manual.
See the gaff paper for details about atom types:
%A J. Wang
%A R.M. Wolf
%A J.W. Caldwell
%A P.A. Kollman
%A D.A. Case
%T Development and testing of a general Amber force field
%J J. Comput. Chem.
%V 25
%P 1157-1174
%D 2004
[This is the first reference in Chap. 4 of the AmberTools manual.]
....dac
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Received on Wed Jun 25 2008 - 06:07:27 PDT
