[gmx-users] Gromacs2019 + Gaussian09 QMMM

[Groenhof, Gerrit]

Dear Dmitrii,

Unfortunately, the group nb-search scheme that was needed for QM/MM is discontinued. Because it still worked in the 2018 version, I suggest that you use the previous version until the problem is fixed.

Use
-DGMX_QMMM_PROGRAM=gaussian
in the cmake command to compile with support. Details on how to link gaussian09 can be found here:
http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian
It probably is easiest to use the gau script to make the two programs talk to each other.

Good luck,

Gerrit



________________________________


Dear all,

I am planning to run QM/MM dynamics (ONIOM), following the approach
described here
http://manual.gromacs.org/2019/reference-manual/special/qmmm.html#output

(not the MiMiC, because it has only an additive scheme), Gaussian09 as the
QM package.

However, I could not find any information on compilation of gromacs 2019
with Gaussian, only CP2K for MiMiC support:

http://manual.gromacs.org/documentation/2019/install-guide/index.html

Where I can find the information on the Gromacs2019+Gaussian09 QMMM
installation?

Best,
Dmitrii