DOI: 10.1039/d6fd00056h ISSN: 1359-6640
Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform
Mohsen Mazaherifar, Woojin Park, Simone Bonfrate, Jingbai Li, Miquel Huix-Rotllant, Cheol Ho ChoiA modular OpenQP–OpenSM framework unifies MRSF-TDDFT, QM/MM, and NAMD for interoperable excited-state dynamics simulations.