[gmx-users] qmmm

[Adamu, Aliyu]

Hello Justin

could you please help me out on how to get over this problem? I want to run QM/MM calculation in GROMACS 4.6.7 and ORCA version 3.03. before i run the mdrun command i set the environment variables: BASENAME and ORCA_PATH by typing the following command in the shell: 

BASENAME=topol
ORCA_PATH=/home/birg/orca

But when i type the command for the mdrun as:

mdrun -v -c qmmm1out.gro

it gives me error massage that reads as:

-------------------------------------------------------
Program mdrun, VERSION 4.6.7
Source code file: /home/birg/Downloads/gromacs-4.6.7/src/mdlib/qm_orca.c, line: 86

Fatal error:
$BASENAME not set

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

I dont know why is indicating basename not set. please help me out?

many thanks
Aliyu Adamu