[gmx-users] Operation of tutorial
joe_bozell at nrel.gov
Fri Dec 3 22:34:30 CET 2004
Thank you to those who helped me with yesterday¹s question regarding the
proper version of fftw. I now notice that the website has a new clear
I am now working through the tutorials and have hit a second snag, in that
my computer is not recognizing the commands ³demo² or ³pdb2gmx². I have
successfully configured and installed both fftw and gromacs. Upon
installation, the program placed the /bin file (which contains pdb2gmx)
inside of another directory, powerpc-apple-darwin7.6.0. I tried setting the
path in two ways using the setenv command described in the online
documentation, first as (in my case) /Users/jbozell/gromacs/bin, and then as
/Users/jbozell/gromacs/ powerpc-apple-darwin7.6.0/bin. In both cases, when
I moved to the directory containing the first demo, entering ³demo² resulted
in the reply ³command not found². I have also copied the bin file from its
initial location into the gromacs file and reset the path as
/Users/jbozell/gromacs/bin. Again, the command is not recognized. I get the
same result from entering pdb2gmx.
At present, my primary interest in using gromacs is to generate topology
files for pdbs of small molecules that I prepare in ChemDraw and Chem3D.
Gromacs was suggested as an excellent tool to carry out these
Workstation info: Mac Powerbook G4, OS 10.3.6
Thanks again for any direction.
National Renewable Energy Laboratory
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