[gmx-users] interfacing with Gaussian 09

[Clinton King]

Sorry I forgot to change the subject line on my previous message; it was
inadvertent. If Gerrit gets these emails maybe he can tell me what I'm
doing wrong. Here are the symptoms:

I'm using the gau script and I think the program is executing through until
at least line 177 of the qm_gaussian.c code, as I see the message, "Level
of SA at start = %d\n" in the output. However, soon after that, the process
terminates with a segmentation fault. I think it is terminating before line
184 in the same code, as I don't believe the file LJ.dat is ever created.

Maybe this means that the program isn't even getting to the point in which
it calls up the gau script which in turn calls up Gaussian, since that
happens on line 214 of the gm_gaussian.c code?

Thanks in advance for any help anyone can offer..

Clinton




>
> Message: 6
> Date: Fri, 10 Jun 2016 19:05:00 +0000
> From: Mark Abraham <mark.j.abraham at gmail.com>
> To: gmx-users at gromacs.org, gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] interfacing with Gaussian 09
> Message-ID:
>         <
> CAMNuMAQC3pANBXt-aaSUaM_LDsN1-vXf38iGfH-FxJCufdSAFQ at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi,
>
> Please don't subscribe to a digest if you're planning to reply to the
> digest and de-thread the discussion. Gerrit said the other week that gau
> works.
>
> Mark
>
> On Fri, 10 Jun 2016 18:18 Mark Abraham <mark.j.abraham at gmail.com> wrote:
>
> > Hi,
> >
> > Please check out http://wwwuser.gwdg.de/~ggroenh/qmmm.html and
> >
> http://www.gromacs.org/Downloads/Installation_Instructions/compiling_QMMM
> >
> > Mark
> >
> > On Fri, Jun 10, 2016 at 5:13 PM Clinton King <clintonking36 at chem.byu.edu
> >
> > wrote:
> >
> >> I'm having difficulty interfacing GROMACS with Gaussian 09. Is there
> >> anyone
> >> who has successfully done it who is willing to give some advice?
> >>
> >> --
> >> Clinton King
> >> Graduate Student
> >> Chemistry Department
> >> Brigham Young University
> >> --
> >> Gromacs Users mailing list
> >>
>
>