Hello:
I've got a ligand in protein crystal structure and I am trying to
calculate the partial charge by R.E.D coupled with GAUSSION. However, I
found that the atom in the ligand shift a lot and the conformation of
the ligand is very different from that in crystal structure. I am
wondering how to restrain the atom position when we use R.E.D coupled
with GAUSSION?
thank you very much
best
Albert
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Received on Tue Mar 06 2012 - 23:00:02 PST
