Hello,
There have been some comments regarding the possibility of performing ab
initio MD simulations in AMBER. If I understood correctly, the solvent
might be implicated in a proton transfer reaction. Although not ab initio,
in AMBER there exists the possibility of performing SEBOMD, i. e.
Semi-empirical Born Oppenheimer Molecular Dynamics and, within the methods
considered there it exists the possibility of using PM3-MAIS. A
parameterized model able to describe proton transfer phenomena, as
described in previous works.
Bernal-Uruchurtu and Ruiz-Lopez, Chem. Phys. Lett *330 *118 (2000)
Arillo-Flores, O. I., et al. "Can semi-empirical models describe HCl
dissociation in water?" Theoretical Chemistry Accounts *118*(2): 425-435
(2007)
And, of course, a full paper describing the options of the SEBOMD module in
AMBER.
Antoine Marion, Hatice Gokcan, and Gerald Monard
Journal of Chemical Information and Modeling 2019 59 (1), 206-214
DOI: 10.1021/acs.jcim.8b00605
You might give it a try.
Best,
Margarita
Science is built with facts as a house is with stones, but a collection of
facts is no more a science than a heap of stones is a house. - Henri
Poincaré
°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°°
Margarita I. Bernal-Uruchurtu
Centro de Investigaciones Química, UAEM
+52.777.329.7000 ext 6003
mabel.uaem.mx
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Received on Wed Jun 05 2019 - 02:30:02 PDT
