Dear AMBER specialists,
when I recently inspected the AMBER parameter files I found that the
methylene hydrogen atoms in PRO residues share symmetrized atomic
charges. This seems counter-intuitive at first glance, because the
hydrogen atoms are chemically not equivalent.
In the original RESP paper (Cieplak et al. 1995) I could not find any
explanation. Are there any hints about that somewhere else in the
literature?
I wonder whether this had been just an ad-hoc decision, since effects of
non-symmetrized charges were expected to be very small, of course, and
the probablility of wrong assingment by the user was very high, on the
other side.
Best regards,
Anselm
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Received on Thu Jul 18 2019 - 07:30:03 PDT
