[gmx-users] reg linking mopacs and gromac library

[Justin A. Lemkul]

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.

-Justin

> 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
> 
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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