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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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