Hi all,<br><br>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.<br>
I wrote to the authors but did not get any response.<br><br>Thankyou for any hints.<br><br>Sulatha<br><br>