[gmx-users] gromacs+MOPAC QMMM error

[Andrea Coletta]

I have compiled a mdrun version of gromacs 4.0.7 linked with the mopac7 
libraries, as described in the tutorial:

***
export CC=gcc
export CXX=g++
export F77=gfortran
export MPICC=/apps/openmpi/1.4.2/gcc/bin/mpicc
export CPPFLAGS="-DUSE_MOPAC -I/apps/fftw/3.2.2/gcc/include 
-I/apps/gsl/1.9/gcc/include "
export LDFLAGS="-L/apps/fftw/3.2.2/gcc/lib -L/apps/openmpi/1.4.2/gcc/lib 
-L/apps/gsl/1.9/gcc/lib -L/apps/mopac"
export LIBS="-lmopac -lf2c -lgfortran"
make clean
./configure --prefix=/apps/gromacs/4.0.7/gcc  --with-qmmm-mopac 
--program-suffix=_mopac --with-gsl
make mdrun
make install-mdrun
***

everything is gone fine, but when I tried to run my simulation AM1|PM3 
mdrun gave this error:

***
[...]
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 33
QMlevel: AM1/STO-3G

           RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 46
keywords are: PRECISE GEO-OK CHARGE=0 GRAD MMOK ANALYT AM1

starting mdrun 'DIM Multi-RESP in water'
100 steps,      0.0 ps.
nr mm atoms in gaussian.c = 1536
Calling '(null)/(null) < input.com > input.log'
sh: Syntax error: word unexpected

-------------------------------------------------------
Program mdrun_mopac, VERSION 4.0.7
Source code file: qm_gaussian.c, line: 906

Fatal error:
Call to '(null)/(null) < input.com > input.log' failed

-------------------------------------------------------
***

It seems like mdrun is requesting a gaussian QM calculation.

So i re-compiled mdrun with different configuration:
./configure --prefix=/apps/gromacs/4.0.7/gcc  --with-qmmm-mopac 
--without-qmmm-gaussian --program-suffix=_mopac --with-gsl

but now the error is:

***
-------------------------------------------------------
Program mdrun_mopac, VERSION 4.0.7
Source code file: qmmm.c, line: 191

Fatal error:
Ab-initio calculation only supported with Gamess or Gaussian.
-------------------------------------------------------
***

What can be the solution?!

Thank you

Andrea Coletta