[gmx-users] QM / MM assistance

Eric Smoll ericsmoll at gmail.com
Sun Sep 14 12:27:50 CEST 2014

Hello Gromacs users,

As far as I understand, the most up-to-date reference for compiling gromacs
for QM/MM calculations is shown here:


I am trying to follow the MOPAC instructions with Gromacs 4.6.7.

When I try to use the provided precompiled library, I get the following

QMMM/mopac/lib/libmopac.a: could not read symbols: File in wrong format

When I go to build the library myself (as suggested in the link above) I am
unable to find and remove the file mopac.f. It does not exist. Does anyone
know how to proceed?

Also, I am also getting this error from cmake:

-- Check for working C compiler:
/opt/apps/intel/13/composer_xe_2013_sp1.1.106/bin/intel64/icc -- broken
CMake Error at
  The C compiler
  "/opt/apps/intel/13/composer_xe_2013_sp1.1.106/bin/intel64/icc" is not
  to compile a simple test program.

However, I have the compiler available and it runs. I pass it to cmake as


What am I doing wrong? Could I ask for some assistance?


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