[AMBER] Hydrogen atomic charges of PRO

From: Dr. Anselm Horn <anselm.horn.fau.de>
Date: Thu, 18 Jul 2019 16:00:55 +0200

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
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,


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Received on Thu Jul 18 2019 - 07:30:03 PDT
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