[gmx-users] reg linking mopacs and gromac library
scvsankar_agr at yahoo.com
Sat Sep 25 15:08:01 CEST 2010
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 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
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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