[gmx-users] Re: QM/MM simulations

Justin Lemkul jalemkul at vt.edu
Wed Jun 19 13:55:45 CEST 2013

On 6/19/13 6:11 AM, DavidPO wrote:
> Hello.
> I followed your advice and tried different versions of GROMACS (4.5.6,
> 4.6.2). All of them  give one and the same error:
> Program mdrun, VERSION 4.5.6 (or 4.6.2)
> Source code file: /home/timofeev/GROMACS/gromacs-4.5.6/src/mdlib/qmmm.c,
> line: 710
> Fatal error:
> Ab-initio calculation only supported with Gamess, Gaussian or ORCA.
> If I understand right, it occur because the GROMACS doesn't receive a value
> of qm/mm program.

I have posted a patch at https://gerrit.gromacs.org/#/c/2455/ that fixes the 
build system issue.  There may be other issues with the ORCA QM/MM interface, 
though, but that's a separate issue.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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