[gmx-users] Re: QM/MM simulations

Justin Lemkul jalemkul at vt.edu
Wed Jun 19 13:16:13 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:

OK, good to know.

> 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.

Yes, it appears that the installation process completes without error, but the 
QM program is not actually linked to mdrun in any useful way.



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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