Most commonly used force fields in classical molecular dynamics and hybrid QM/MM simulations are based on fixed-value point charges for describing the electrostatic interactions. But this simple electrostatic treatment does not include an explicit representation of the intramolecular polarization. To account for polarization, recently, we developed a polarizable potential for describing the interaction between acetonitrile molecules. The electrostatic interaction is represented using a single center multipole expansion (SCME) as has been done previously for H2O whereas the non-electrostatic in a pair-wise fashion.
Hemanadhan Myneni, Elvar O. Jónsson, Hannes Jónsson*, and Asmus O. Dohn*, The Journal of Physical Chemistry B 126, 9339 (2022); [Link]
"Polarizable force field for acetonitrile based on the single-center multipole expansion"
"The SCME Polarizable Force Field (Towards multiscale modeling: polarizable embedding QM/MM)" at the 21st deMon Developers Workshop, Kananaskis, Alberta, Canada (13 Oct. - 17 Oct. 2022)
"Density functional theory studies of acetonitrile clusters & solid", Psi-k conference, Lausanne, Switzerland (22 Aug. - 25 Aug. 2022).
"Polarizable force field for acetonitrile based on the single center multipole expansion", WATOC 2020, Vancouver, Canada (03 Jul. - 08 Jul. 2022).
# Last update: 21 August 2024