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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 14 2010 - 01:00:02 PDT
