Hi Mahnam,
This error message is delivered by Gromacs. There could be either of
the two possibilities:
1) either you have compiled the official Gromacs-3.3 or 3.3.1 which
does not yet contain the CPMD-related modifications (I guess, this is
not the case), or
2) you have downloaded the right CPMD_compatible extended Gromacs-3.3
from http://comppsi.csuohio.edu/groups/qmmm.html but did not use the
right preprocessor flag CPPFLAGS=-DGMX_QMMM_CPMD for configuration. If
so, please first do a 'make clean' and then configure using:
./configure CPPFLAGS=-DGMX_QMMM_CPMD --with-fft=fftw2
and then 'make'. Check whether you have the file "qm_cpmd.o" in the
folder 'mdlib' under 'src'. If so, then you should not have that error
message. If you still have the problem you can use the 'build' script
provided in the distribution.
best,
pb.
On Jun 10, 2006, at 9:05 AM, Mahnam wrote:
In God We Trust
Hello gmx users
We compiled CPMD and Gromacs_qmmm and run ethane example , but it
says :
Fatal error:
this QM method or basisset (CPMD) is not implemented
What does it mean ? and what must we do?
Thank you very much in advance
Karim Mahnam
Institute of Biochemistry and Biophysics (IBB)
Tehran University
P.O.box 13145-1384
Tehran
Iran
http://www.ibb.ut.ac.ir/
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