[gmx-users] Gromacs2019 + Gaussian09 QMMM

[nikolaev at spbau.ru]

Dear Gerrit,

Thank you very much for your answer.
As I understand, I do not to modify links if I use gau script.
I have put the gau script (with all necessary modifications) into folder
~/test/gau
export GAUSS_DIR=~/test/gau
export GAUSS_EXE=gau
Created the empty directory ~/test/devil
export DEVIL_DIR=~/test/devil

However, mdrun still fails with the following error:

Fatal error:
no $GMX_QM_MODIFIED_LINKS_DIR, this is were the modified links reside.


What am I doing wrong?

Best,
Dmitrii






>
> 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
>
>
>
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