[gmx-users] About the QM/MM MD of Gromacs (???) (Timofey Tyugashev)

Groenhof, Gerrit ggroenh at gwdg.de
Fri Sep 9 14:26:43 CEST 2016

So the only QM software that GROMACS can run for QMMM is Gaussian (09?),
in single-thread CPU-only mode and with cut-off setting that's listed as
depreciated, right?

Yes, that's correct.

Note that although mdrun will use a single thread, gaussian, you use as many CPUs as it can handle. 

Furthermore, as the gau script converts between formats it can be modified to work with other QM programs as well.



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