[gmx-users] OPLS parametrs for aminoxide

sulatha M. S mssulatha at gmail.com
Wed Jun 20 08:05:26 CEST 2012

Hi all,

I would like to know if the force field parameters (OPLS) exist for the
amine oxide group (for eg as in trimethyl amine oxide (CH3)3-N-O ). In the
OPLS parameter file in the gromacs tp directory, I could find only
paramters for the nitro group (NO2) and NO3- ion. MD simulation of
dimethyldodecylamine-N-oxide micelles have been published in Langmuir
(2011) using OPLS forcefield. They refer to Jorgensen, JACS 1996 paper for
the OPLS forcefield , where the amine oxide parameters are not given.
I wrote to the authors but did not get any response.

Thankyou for any hints.

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