[AMBER] Chirality of amines in GAFF

From: Dmitry Nilov <nilovdm.gmail.com>
Date: Wed, 14 Apr 2010 11:43:47 +0400

Dear Amber community!

Amines of the type NHRR' are chiral because of the lone pair of electrons.
The energy barrier for inversion of stereocenter is about 7 klcal/mol.
I wonder if there is some mechanism in GAFF to prevent the amine
inversion. I suppose that 7 klcal/mol barrier crossing is a low-probability
event on the time scale of MD simulations, nevertheless I've observed
inversion of my amine during equilibration stage.

Thanks in advance!
Dmitry Nilov,
Lomonosov Moscow State University
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Received on Wed Apr 14 2010 - 01:00:02 PDT
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