On Sun, May 06, 2012, Zhou Gong wrote:
> The way you said such as redistribute the residual charge, or use RESP,
> and change the atoms types of N atoms. Are these operation can be done in
> the Xleap?
You can change atom types and charges in LEaP; easiest way is to select a
set of atoms, and use the "edit selected atoms" menu item.
> If I couldn't done these in Xleap, next time, when I load the pdb file
> into the leap, it will add the extra H-atoms again.
This is true: you have to get everything done in one pass. Alternative is to
define new residues for the lysine and carboxyl that are being joined. You
have a situation which is not a standard one, and you will have to experiment
some, and learn a lot of new techniques. You might want to start with just
two residues for such experiments.
....dac
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Received on Sun May 06 2012 - 05:00:03 PDT
