Hi,
I want to do simulatons with Glutathione as a substrate, which is a
tripeptide (QCG) with the Glu forming the peptide bond with it's sidechain
carboxylic group.
I have tried to change the connectivity tree, i.e. M, B, E etc, and
creating a new residue prep file with the main chain going through the side
chain. However, when I load the prep file into leap I get the error below
and the new residue is not loaded. Could someone please tell me how to do
this correctly?
Thanks,
Mattias Blomberg
Loading Prep file: ./glg.in
65 pairs of atoms within potential bonding distance
45 are not H-H pairs
Atom .R<1 1>.A<CB 7> has maximum number of bonds.
Atom .R<1 1>.A<CA 5> has maximum number of bonds.
Atom .R<1 1>.A<CA 5> has maximum number of bonds.
.
.
.
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Received on Wed Apr 25 2007 - 06:07:14 PDT
