Hi all,
My apologies, There was a mistake in my last message, please exchange
"thioester for thioether":
I am having some trouble producing the structure of a lanthionine-containing
peptide. I have taken the approach of supplying the peptide sequence including
cysteines and adding a presidue to the topology file (essentially like using
DISU but including the removal of an S):
presidue THET ! Thioether linkage ...CYS - S - CYS...
group
delete atom 1HG end
group
delete atom 2HG end
delete atom 2SG end
modify atom 2CB type=CT end
add bond 1SG 2CB
add angle 1CB 1SG 2CB
end
I then get the following error:
%HBUILD-ERR: error building hydrogen for donor:
" 5 CYS CB "
Some bond angles are missing in the topology
and parameter file that involve this donor atom.
%<HBUILD>-ERR: Unknown angles involving donor atom.
I would greatly appreciate any help you can offer.
Thanks,
Chris
