On 10/01/2012 7:13 PM, ahmet yıldırım wrote:
Dear users,
I created two different index files (A.ndx and B.ndx). I want to run
the two files at the same time.
e.g.
g_hbond -f traj.xtc -s run.tpr -num A-B.xvg -n A.ndx -n B.ndx
where, I want to calculate the hydrogen bonds between A and B.
This command is giving the error as it expected. "Gromacs tools do not
support multi file input for index files" from
http://sbcb.bioch.ox.ac.uk/users/oliver/software/GromacsWrapper/html/gromacs/core/tools.html.
Is this correct? If no, what should I do?
You can put your two groups in the same index file.
Run make_ndx and quit to see the format for index.ndx that it generates
by default. You can do that too.
Mark
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