SQE-based polarizable water model implemented in GROMACS

Yuriy Khalak and Mikko Karttunen

Split Charge Equlibration was implemented into GROMACS, a popular molecular mechanics toolkit, to allow for easy modeling of polarization in biological soft-matter systems. Water was chosen as a proof of concept system and was parametrized based on the TIP4P/2005 model. Shielding effects were included by approximating the overlap integral of Slater orbitals with a sigmoid function to reduce the computational load.