[gmx-users] simulate thiol radical without H
aguelfi at esalq.usp.br
Mon Feb 16 19:37:01 CET 2004
I have a ligand that is not a peptide and has a pKa 8.5, so at
physiological pH it has a thiol radical without it’s hydrogen.
I have simulated this ligand with –SH within an enzyme without any
problem. I also have used the PrgDrg program in order to find out
I would like to simulate a MD with this ligand without it’s hydrogen
(only -S). I have tried to have a topology at PrgDrg without this
particular hydrogen, but it didn’t worked fine.
Does someone have any idea how to solve this problem?
I appreciate your attention,
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