[gmx-users] reg linking mopacs and gromac library

Justin A. Lemkul jalemkul at vt.edu
Sat Sep 25 19:09:52 CEST 2010

vidhya sankar wrote:
> Dear gromacs user, thanks in advance
>                                  i have successfully install QM/MM 
> version of MOPAC/Gromacs
> ./configure --disable-float  --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC 

You're explicitly specifying --without-qmmm-mopac, so you're not actually 
utilizing the QMMM code.  What you want is --with-qmmm-mopac.


> LIBS=-lmopac LDFLAGS=-L/usr/local/lib
> but when i i use ./mdrun tools of gromacs it says as follows
> Program mdrun_d, VERSION 4.0.7
> Source code file: qmmm.c, line: 684
> Fatal error:
> Semi-empirical QM only supported with Mopac.
>  this idicates there is no proper linkage of gromacs library and mopac 
> library .how to link both of the library files i did installation as in 
> the qm/mm WEBSITE i am expecting your useful reply


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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