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. Sulatha
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