INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations

D. Vale Cofer-Shabica, Maximilian F.S.J. Menger, Qi Ou, Yihan Shao, Joseph E. Subotnik, Shirin Faraji

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Fingerprint

Dive into the research topics of 'INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations'. Together they form a unique fingerprint.

Chemistry

Keyphrases