It seems that ORCA compatible with latest GROMACS if I correctly understand
meaning of "//". Look in CMakeCache.txt file in the installer.
//QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess,
// orca
GMX_QMMM_PROGRAM:STRING=None
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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
Thanks. I found in the ORCA manual(8.14.1) that ORCA can only be interfaced
with 4.0.4 up to version 4.5.5 of GROMACS and nothing is mentioned about
2016 and/or 2018.
When you ask about the speed of calculation, I am not exactly sure what
you mean by that. If you are asking how big my system is,
http://wwwuser.gwdg.de/~ggroenh/qmmm.html
or
8.13.1 ORCA and Gromacs chapter
in orca4 manual.
What will be the speed of calculation?
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Hello everyone,
I was wondering if GROMACS 2016(or 2018) can be interfaced with any QM
program like GAMESS-US or ORCA.
So far from my searches I found out that it can be done using GROMACS
version 5 and DFTB3 according to this website:
