[gmx-users] QMMM with GROMACS and DFTB3
roinato at mail.ru
Tue Mar 27 18:20:54 CEST 2018
Im am also starting to perform QM/MM in GROMACS for dyes in ground and excited states in supramolecules, but didn't decided yet what QM package (MOPAC, ORCA or GAMESS-US) will be. But aware of calculation speed of DFT QM in non-empirical methods for average-size molecules I suppose that needed for MD number of steps (~10^6) willl be completely unaccesible. If ORCA will work with latest GROMACS I shall inform.
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