[gmx-users] QM method or basisset (CPMD) is not implemented

Pradip Kumar Biswas p.biswas at csuohio.edu
Mon Jun 12 20:54:16 CEST 2006

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.


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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