QuanPol: A full spectrum and seamless QM/MM program (pages 2816–2833)
Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai and Hui Li
Version of Record online: 30 SEP 2013 | DOI: 10.1002/jcc.23435
QuanPol can perform combined quantum mechanical and molecular mechanical (QM/MM) calculations with induced dipole polarizable force fields and induced surface charge continuum solvation models. Various ground state and excited state QM electronic structure methods such as density functional theory (DFT), time-dependent DFT, MP2, and the multiconfiguration self-consistent-field method can be used together with standard MM force fields such as MMFF94, CHARMM, and AMBER to perform molecular dynamics free energy simulations.