[gmx-users] Gromacs 4.0.3 Mopac7 install

Felipe Villanelo el.maestrox at gmail.com
Wed Dec 2 17:14:15 CET 2009

Hi everyone:

I'm trying of install gromacs with mopac7 support, but it give a classical
gromacs-mopac error:

../mdlib/.libs/libmd.so: undefined reference to `__ctype_b'
collect2: ld returned 1 exit status
make[3]: *** [grompp] Error 1
make[3]: Leaving directory `/usr/local/bio/gromacs-4.0.3/src/kernel'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/usr/local/bio/gromacs-4.0.3/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/usr/local/bio/gromacs-4.0.3/src'
make: *** [all-recursive] Error 1

This was the command I used:

./configure --with-qmmm-mopac --enable-shared

LIBS = -lmopac
LDFLAGS = -L/usr/local/lib/

In /usr/local/lib is the libmopac.a with the fftw3*
The libmopac.a was downloaded already compiled from the web (I don't know
how to compile from mopac7 source)

The f2c package is installed.
Without the qmmm option, gromacs compile without problem

I already read similars topics in the discusion list, and I followed all the
solutions proposals, but always give the same error.

I anyone can helpme I would thanx forever

Felipe Villanelo Lizana
Laboratorio de Biología Estructural y Molecular
Universidad de Chile
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