[gmx-users] Re: gromacs QM/MM compilation with gaussian

Txema Mercero jm.mercero at ehu.es
Wed Feb 16 12:23:49 CET 2011

Hi there!

We are trying to compile gromacs with Gaussian 03 rev D.02 (we also
have g09). We followed the instructions in
http://wwwuser.gwdg.de/~ggroenh/roadmap.pdf despite that they do no
fit exactly  with the g03 rev d03 version,for instance, FrcNCN is no
in l710 but in utilam.F

Despite of that, we compiled gromacs and  apparently everything was
fine, but we get a segmentation fault when we run gromacs. We have the
following questions

1.- Is it possible to get a more detailed/or specific instructions?
2.- I think that three variables GAUSS_EXE, GAUSS_DIR and DEVEL_DIR
should be defined. Where should GAUSS_EXE and GAUSS_DIR point exactly?

Thanks for your attention, any help will be appreciated.


Txema Mercero

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