[gmx-users] Using ORCA with Gromacs

bharat gupta bharat.85.monu at gmail.com
Tue May 3 06:38:18 CEST 2016

Dear Gmx Users,

I am trying to run a QM-MM optimization using ORCA and Gromacs 5.1.2
version. I complied gromacs 5.1.2 with ORCA as QM-MM program. Here's the
output of CMakeCache.txt file for QM package:

//QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess,
// orca

When I run the optimizationusing mdrun, I am getting the following error:

INIT_EWALD_F_TABLE: scale=905.814328, maxr=2.433000, size=2205
Layer 0
nr of QM atoms 103
QMlevel: RHF/STO-3G

Program gmx_d, VERSION 5.0
Source code file:
/home/Bharat/Documents/gromacs-5.0/src/gromacs/mdlib/qmmm.c, line: 1006

Fatal error:
Ab-initio calculation only supported with Gamess, Gaussian or ORCA.
For more information and tips for troubleshooting, please check the GROMACS

I had previously set the path for ORCA i.e. $ORCA_PATH, but I don't know
how to set path for
$BASENAME, using set command.

I searched the list and found this thread:

But, I am not able to run the first command from this thread: Here's what I
get when I execute the first command from the thread:

git clone https://gerrit.gromacs.org/gromacs*
Initialized empty Git repository in /home/Bharat/gromacs*/.git/
fatal: remote error: Git repository not found

Also, I would like to know whether ORCA with gromacs runs the calculation
in parallel mode or not?

*Best Regards*

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